8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C35H27N3O4S2 — CID 18898385

About 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18898385) has the molecular formula C35H27N3O4S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18898385
• Molecular Formula: C35H27N3O4S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.14
• IUPAC Name: 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C35H27N3O4S2/c36-19-29-26-16-15-23(21-7-2-1-3-8-21)17-30(26)44-34(29)38-31(39)20-43-25-12-6-11-24(18-25)37-33(40)27-13-4-9-22-10-5-14-28(32(22)27)35(41)42/h1-14,18,23H,15-17,20H2,(H,37,40)(H,38,39)(H,41,42)
• InChIKey: IQMFVQZPPBAJTJ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18898385) is 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is IQMFVQZPPBAJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O4S2/c36-19-29-26-16-15-23(21-7-2-1-3-8-21)17-30(26)44-34(29)38-31(39)20-43-25-12-6-11-24(18-25)37-33(40)27-13-4-9-22-10-5-14-28(32(22)27)35(41)42/h1-14,18,23H,15-17,20H2,(H,37,40)(H,38,39)(H,41,42).

What are the key properties of 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 617.75 g/mol, XLogP of 7.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18898385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).