N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

C32H33N3OS — CID 3490235

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 3490235) has the molecular formula C32H33N3OS and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
• PubChem CID: 3490235
• Molecular Formula: C32H33N3OS
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C32H33N3OS/c1-6-32(4,5)22-15-16-23-25(18-33)31(37-27(23)17-22)35-30(36)28-20(3)29(21-13-11-19(2)12-14-21)34-26-10-8-7-9-24(26)28/h7-14,22H,6,15-17H2,1-5H3,(H,35,36)
• InChIKey: OQHNRLUIJQXAIX-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (CID 3490235) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)c2C#N)C1.

What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?

The InChIKey is OQHNRLUIJQXAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3OS/c1-6-32(4,5)22-15-16-23-25(18-33)31(37-27(23)17-22)35-30(36)28-20(3)29(21-13-11-19(2)12-14-21)34-26-10-8-7-9-24(26)28/h7-14,22H,6,15-17H2,1-5H3,(H,35,36).

What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 507.70 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3490235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).