N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

C28H23N3O2S3 — CID 18911181

About N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18911181) has the molecular formula C28H23N3O2S3 and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
• PubChem CID: 18911181
• Molecular Formula: C28H23N3O2S3
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.10
• IUPAC Name: N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
• SMILES: N#Cc1c(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C28H23N3O2S3/c29-17-22-21-12-4-5-13-23(21)36-28(22)31-27(33)25(18-8-2-1-3-9-18)35-20-11-6-10-19(16-20)30-26(32)24-14-7-15-34-24/h1-3,6-11,14-16,25H,4-5,12-13H2,(H,30,32)(H,31,33)
• InChIKey: NPLLSZGPAXRJOY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18911181) is N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is N#Cc1c(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)sc2c1CCCC2.

What is the InChIKey of N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

The InChIKey is NPLLSZGPAXRJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S3/c29-17-22-21-12-4-5-13-23(21)36-28(22)31-27(33)25(18-8-2-1-3-9-18)35-20-11-6-10-19(16-20)30-26(32)24-14-7-15-34-24/h1-3,6-11,14-16,25H,4-5,12-13H2,(H,30,32)(H,31,33).

What are the key properties of N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18911181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).