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

C33H31N3O2S2 — CID 18911414

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

N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18911414) has the molecular formula C33H31N3O2S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
• PubChem CID: 18911414
• Molecular Formula: C33H31N3O2S2
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
• InChI: InChI=1S/C33H31N3O2S2/c1-3-29(39-26-14-8-13-25(19-26)35-31(37)24-12-7-9-21(2)17-24)32(38)36-33-28(20-34)27-16-15-23(18-30(27)40-33)22-10-5-4-6-11-22/h4-14,17,19,23,29H,3,15-16,18H2,1-2H3,(H,35,37)(H,36,38)
• InChIKey: AMDAILPBZZWRKR-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 18911414) is N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.

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

The canonical SMILES for N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.

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

The InChIKey is AMDAILPBZZWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S2/c1-3-29(39-26-14-8-13-25(19-26)35-31(37)24-12-7-9-21(2)17-24)32(38)36-33-28(20-34)27-16-15-23(18-30(27)40-33)22-10-5-4-6-11-22/h4-14,17,19,23,29H,3,15-16,18H2,1-2H3,(H,35,37)(H,36,38).

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

N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 565.76 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18911414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).