Formula of AO-476/43362730 (C13H17N3OS3)
Identification of AO-476/43362730 Chemical Compound
Chemical Formula | C13H17N3OS3 |
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Molecular Weight | 327.48858 g/mol |
IUPAC Name | 1-(4-amino-3-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}thieno[2,3-c][1,2]thiazol-5-yl)ethan-1-one |
SMILES String | CC(=O)c3sc2nsc(SCCN1CCCC1)c2c3N |
InChI | InChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3 |
InChIKey | WLGMOXHXQGODFR-UHFFFAOYSA-N |
Chemical Formula Description
The AO-476/43362730 molecule contains a total of 37 atom(s). There are 17 Hydrogen atom(s), 13 Carbon atom(s), 3 Nitrogen atom(s), 1 Oxygen atom(s), and 3 Sulfur atom(s). A chemical formula of AO-476/43362730 can therefore be written as:
C13H17N3OS3
The chemical formula of AO-476/43362730 shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying AO-476/43362730 Molecule
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Structure Data File (SDF/MOL File) of AO-476/43362730
The structure data file (SDF/MOL File) of AO-476/43362730 is available for download in the SDF page of AO-476/43362730 providing the information about the atoms, bonds, connectivity and coordinates of AO-476/43362730, which is not completely available in the chemical formula representation. The AO-476/43362730 structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of AO-476/43362730
The chemical structure image of AO-476/43362730 is available in chemical structure page of AO-476/43362730, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of AO-476/43362730 and the chemical bonds that hold the atoms together.
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Molecular weight of AO-476/43362730
The molecular weight of AO-476/43362730 is available in molecular weight page of AO-476/43362730, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of AO-476/43362730.
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InChI (IUPAC International Chemical Identifier) information of AO-476/43362730
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of AO-476/43362730 is:
InChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3
It can provide a standard way to encode the molecular information of AO-476/43362730 to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of AO-476/43362730 is:
InChIKey=WLGMOXHXQGODFR-UHFFFAOYSA-N
The InChIKey may allow easier web searches for AO-476/43362730, but it needs to be linked to the full InChI to get back to the original structure of the AO-476/43362730 since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of AO-476/43362730
The AO-476/43362730 compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of AO-476/43362730 including the registry numbers is given below, if available:
- 1-[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone
- 1-(4-Amino-3-([2-(1-pyrrolidinyl)ethyl]sulfanyl)thieno[2,3-c]isothiazol-5-yl)ethanone #
- 5-Acetyl-4-amino-3-(2-N-pyrrolidinylethylthio)thieno[2,3-c]isothiazole
- 1-(4-amino-3-{[2-(1-pyrrolidinyl)ethyl]sulfanyl}thieno[2,3-c]isothiazol-5-yl)-1-ethanone
- CCG-239496
- HMS2792C04
- HMS1304A19
- 1-(4-amino-3-{[2-(1-pyrrolidinyl)ethyl]sulfanyl}thieno[2,3-c]isothiazol-5-yl)ethanone
- 1-(4-Amino-3-([2-(1-pyrrolidinyl)ethyl]sulfanyl)thieno[2,3-c]isothiazol-5-yl)ethanone
- AO-476/43362730
AO-476/43362730 Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of AO-476/43362730? |
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C13H17N3OS3 |
How many atoms and what are they in the AO-476/43362730 structure? |
37 atom(s) - 17 Hydrogen atom(s), 13 Carbon atom(s), 3 Nitrogen atom(s), 1 Oxygen atom(s), and 3 Sulfur atom(s) |
How many chemical bonds and what are they in the AO-476/43362730 structure? |
39 bond(s) - 22 non-H bond(s), 10 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 9 aromatic bond(s), 3 five-membered ring(s), 1 eight-membered ring(s), 1 ketone(s) (aromatic), 1 primary amine(s) (aromatic), 1 tertiary amine(s) (aliphatic), 1 sulfide(s), 1 Pyrrolidine(s), 1 Thiophene(s), and 1 Isothiazole(s) |
What’s the molecular weight of AO-476/43362730? |
327.48858 g/mol |
What’s the SMILES string of AO-476/43362730? |
CC(=O)c3sc2nsc(SCCN1CCCC1)c2c3N |
What’s the InChI of AO-476/43362730? |
InChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3 |
What’s the InChIKey of AO-476/43362730? |
WLGMOXHXQGODFR-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).