4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile

C31H20N4O2S3 — CID 139193195

IUPAC4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile
SMILESCSc1sc(C(=O)c2ccccc2)c(Nc2sc(C(=O)c3ccccc3)c(Nc3ccccc3)c2C#N)c1C#N
InChIInChI=1S/C31H20N4O2S3/c1-38-31-23(18-33)25(29(40-31)27(37)20-13-7-3-8-14-20)35-30-22(17-32)24(34-21-15-9-4-10-16-21)28(39-30)26(36)19-11-5-2-6-12-19/h2-16,34-35H,1H3
InChIKeyQAJXKYCZVBJCSY-UHFFFAOYSA-N
MW576.73 g/mol
LogP8.22
Rot. Bonds9

About 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile

4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile (PubChem CID 139193195) has the molecular formula C31H20N4O2S3 and a molecular weight of 576.73 g/mol. Its IUPAC name is 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile
PubChem CID139193195
Molecular FormulaC31H20N4O2S3
Molecular Weight576.73 g/mol
Exact Mass576.07
IUPAC Name4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile
SMILESCSc1sc(C(=O)c2ccccc2)c(Nc2sc(C(=O)c3ccccc3)c(Nc3ccccc3)c2C#N)c1C#N
InChIInChI=1S/C31H20N4O2S3/c1-38-31-23(18-33)25(29(40-31)27(37)20-13-7-3-8-14-20)35-30-22(17-32)24(34-21-15-9-4-10-16-21)28(39-30)26(36)19-11-5-2-6-12-19/h2-16,34-35H,1H3
InChIKeyQAJXKYCZVBJCSY-UHFFFAOYSA-N
XLogP8.22
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile?
The IUPAC name of 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile (CID 139193195) is 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile.
What is the SMILES notation for 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile?
The canonical SMILES for 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile is CSc1sc(C(=O)c2ccccc2)c(Nc2sc(C(=O)c3ccccc3)c(Nc3ccccc3)c2C#N)c1C#N.
What is the InChIKey of 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile?
The InChIKey is QAJXKYCZVBJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O2S3/c1-38-31-23(18-33)25(29(40-31)27(37)20-13-7-3-8-14-20)35-30-22(17-32)24(34-21-15-9-4-10-16-21)28(39-30)26(36)19-11-5-2-6-12-19/h2-16,34-35H,1H3.
What are the key properties of 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile?
4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile has a molecular weight of 576.73 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-benzoyl-2-[(2-benzoyl-4-cyano-5-methylsulfanylthiophen-3-yl)amino]thiophene-3-carbonitrile is sourced from PubChem (CID 139193195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).