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

C34H33N3O2S2 — CID 18909731

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

N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 18909731) has the molecular formula C34H33N3O2S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
• PubChem CID: 18909731
• Molecular Formula: C34H33N3O2S2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)c2ccccc2)c1
• InChI: InChI=1S/C34H33N3O2S2/c1-2-3-17-31(38)36-26-15-10-16-27(21-26)40-32(24-13-8-5-9-14-24)33(39)37-34-29(22-35)28-19-18-25(20-30(28)41-34)23-11-6-4-7-12-23/h4-16,21,25,32H,2-3,17-20H2,1H3,(H,36,38)(H,37,39)
• InChIKey: PVTWAKNOMLMFEE-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	8.49
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-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?

The IUPAC name of N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 18909731) is N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

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

The canonical SMILES for N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)c2ccccc2)c1.

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

The InChIKey is PVTWAKNOMLMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O2S2/c1-2-3-17-31(38)36-26-15-10-16-27(21-26)40-32(24-13-8-5-9-14-24)33(39)37-34-29(22-35)28-19-18-25(20-30(28)41-34)23-11-6-4-7-12-23/h4-16,21,25,32H,2-3,17-20H2,1H3,(H,36,38)(H,37,39).

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

N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 579.79 g/mol, XLogP of 8.49, 10 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-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18909731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).