2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone

C24H22N2O2S4 — CID 139236149

IUPAC2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone
SMILESCc1c(C(=O)CSc2ccccc2N)sc2sc(C(=O)CSc3ccccc3N)c(C)c12
InChIInChI=1S/C24H22N2O2S4/c1-13-21-14(2)23(18(28)12-30-20-10-6-4-8-16(20)26)32-24(21)31-22(13)17(27)11-29-19-9-5-3-7-15(19)25/h3-10H,11-12,25-26H2,1-2H3
InChIKeyJHEMEFRUZLQCRP-UHFFFAOYSA-N
MW498.72 g/mol
LogP6.69
Rot. Bonds8

About 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone

2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone (PubChem CID 139236149) has the molecular formula C24H22N2O2S4 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone
PubChem CID139236149
Molecular FormulaC24H22N2O2S4
Molecular Weight498.72 g/mol
Exact Mass498.06
IUPAC Name2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone
SMILESCc1c(C(=O)CSc2ccccc2N)sc2sc(C(=O)CSc3ccccc3N)c(C)c12
InChIInChI=1S/C24H22N2O2S4/c1-13-21-14(2)23(18(28)12-30-20-10-6-4-8-16(20)26)32-24(21)31-22(13)17(27)11-29-19-9-5-3-7-15(19)25/h3-10H,11-12,25-26H2,1-2H3
InChIKeyJHEMEFRUZLQCRP-UHFFFAOYSA-N
XLogP6.69
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone (CID 139236149) is 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone is Cc1c(C(=O)CSc2ccccc2N)sc2sc(C(=O)CSc3ccccc3N)c(C)c12.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone?
The InChIKey is JHEMEFRUZLQCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S4/c1-13-21-14(2)23(18(28)12-30-20-10-6-4-8-16(20)26)32-24(21)31-22(13)17(27)11-29-19-9-5-3-7-15(19)25/h3-10H,11-12,25-26H2,1-2H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone?
2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone has a molecular weight of 498.72 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-1-[5-[2-(2-aminophenyl)sulfanylacetyl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]ethanone is sourced from PubChem (CID 139236149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).