Structure & Deep Data of AO-476/43362730 (C13H17N3OS3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The AO-476/43362730 molecule contains a total of 39 bond(s). There are 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). Images of the chemical structure of AO-476/43362730 are given below:

The 2D chemical structure image of AO-476/43362730 is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of AO-476/43362730 are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of AO-476/43362730 is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of AO-476/43362730. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying AO-476/43362730 Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of AO-476/43362730

  The SMILES string of AO-476/43362730 is CC(=O)c3sc2nsc(SCCN1CCCC1)c2c3N, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the AO-476/43362730.

• 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, which provides the information about the atoms, bonds, connectivity and coordinates of AO-476/43362730. The AO-476/43362730 structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of AO-476/43362730

  The molecular formula of AO-476/43362730 is available in chemical formula page of AO-476/43362730, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• 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 in the molecular formula.

• Other names (synonyms) or registry numbers of AO-476/43362730

  The AO-476/43362730 compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of AO-476/43362730 including the various registry numbers, 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

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AO-476/43362730 Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of AO-476/43362730?
C13H17N3OS3
How many atoms and what are the elements included the AO-476/43362730 molecule?
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 kind of bonds are included 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 AO-476/43362730’s molecular weight?
327.48858 g/mol
What’s the SMILES code of AO-476/43362730?
CC(=O)c3sc2nsc(SCCN1CCCC1)c2c3N
What’s the InChI string 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 code 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).