N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

C31H27N3O2S2 — CID 18911381

About N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18911381) has the molecular formula C31H27N3O2S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
• PubChem CID: 18911381
• Molecular Formula: C31H27N3O2S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.15
• IUPAC Name: N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCC(c3ccccc3)C4)c2)c1
• InChI: InChI=1S/C31H27N3O2S2/c1-20-7-5-10-23(15-20)30(36)33-24-11-6-12-25(17-24)37-19-29(35)34-31-27(18-32)26-14-13-22(16-28(26)38-31)21-8-3-2-4-9-21/h2-12,15,17,22H,13-14,16,19H2,1H3,(H,33,36)(H,34,35)
• InChIKey: XQAWKWOGMWVFAN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 18911381) is N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

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

The canonical SMILES for N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCC(c3ccccc3)C4)c2)c1.

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

The InChIKey is XQAWKWOGMWVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S2/c1-20-7-5-10-23(15-20)30(36)33-24-11-6-12-25(17-24)37-19-29(35)34-31-27(18-32)26-14-13-22(16-28(26)38-31)21-8-3-2-4-9-21/h2-12,15,17,22H,13-14,16,19H2,1H3,(H,33,36)(H,34,35).

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

N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 537.71 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18911381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).