N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide

C29H26ClN3OS — CID 4253038

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide (PubChem CID 4253038) has the molecular formula C29H26ClN3OS and a molecular weight of 500.07 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
• PubChem CID: 4253038
• Molecular Formula: C29H26ClN3OS
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.15
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C29H26ClN3OS/c1-29(2,3)18-10-13-21-23(16-31)28(35-26(21)14-18)33-27(34)22-15-25(17-8-11-19(30)12-9-17)32-24-7-5-4-6-20(22)24/h4-9,11-12,15,18H,10,13-14H2,1-3H3,(H,33,34)
• InChIKey: WOZWQCWSXSDKPN-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.07
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide (CID 4253038) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?

The InChIKey is WOZWQCWSXSDKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3OS/c1-29(2,3)18-10-13-21-23(16-31)28(35-26(21)14-18)33-27(34)22-15-25(17-8-11-19(30)12-9-17)32-24-7-5-4-6-20(22)24/h4-9,11-12,15,18H,10,13-14H2,1-3H3,(H,33,34).

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide has a molecular weight of 500.07 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4253038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).