4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C32H25N3O6S2 — CID 18897989

About 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18897989) has the molecular formula C32H25N3O6S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18897989
• Molecular Formula: C32H25N3O6S2
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.12
• IUPAC Name: 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C32H25N3O6S2/c33-16-26-23-11-9-19(18-5-2-1-3-6-18)14-27(23)43-30(26)35-28(36)17-42-22-8-4-7-21(15-22)34-29(37)24-12-10-20(31(38)39)13-25(24)32(40)41/h1-8,10,12-13,15,19H,9,11,14,17H2,(H,34,37)(H,35,36)(H,38,39)(H,40,41)
• InChIKey: UOVWJSJMEQPRRM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 156.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18897989) is 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is UOVWJSJMEQPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O6S2/c33-16-26-23-11-9-19(18-5-2-1-3-6-18)14-27(23)43-30(26)35-28(36)17-42-22-8-4-7-21(15-22)34-29(37)24-12-10-20(31(38)39)13-25(24)32(40)41/h1-8,10,12-13,15,19H,9,11,14,17H2,(H,34,37)(H,35,36)(H,38,39)(H,40,41).

What are the key properties of 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 611.70 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18897989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).