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

C29H26ClN3OS — CID 7026803

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

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide (PubChem CID 7026803) has the molecular formula C29H26ClN3OS and a molecular weight of 500.07 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide
• PubChem CID: 7026803
• Molecular Formula: C29H26ClN3OS
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.15
• IUPAC Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C29H26ClN3OS/c1-29(2,3)17-12-13-19-22(16-31)28(35-26(19)14-17)33-27(34)21-15-25(20-9-4-6-10-23(20)30)32-24-11-7-5-8-18(21)24/h4-11,15,17H,12-14H2,1-3H3,(H,33,34)/t17-/m0/s1
• InChIKey: VDMJBEPSUHPWTP-KRWDZBQOSA-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-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide (CID 7026803) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide.

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

The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C#N)C1.

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

The InChIKey is VDMJBEPSUHPWTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H26ClN3OS/c1-29(2,3)17-12-13-19-22(16-31)28(35-26(19)14-17)33-27(34)21-15-25(20-9-4-6-10-23(20)30)32-24-11-7-5-8-18(21)24/h4-11,15,17H,12-14H2,1-3H3,(H,33,34)/t17-/m0/s1.

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

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-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-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 7026803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).