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

C26H19Cl2N3OS — CID 2162376

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide (PubChem CID 2162376) has the molecular formula C26H19Cl2N3OS and a molecular weight of 492.43 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
• PubChem CID: 2162376
• Molecular Formula: C26H19Cl2N3OS
• Molecular Weight: 492.43 g/mol
• Exact Mass: 491.06
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C26H19Cl2N3OS/c1-14-6-8-17-19(13-29)26(33-24(17)10-14)31-25(32)18-12-23(15-7-9-20(27)21(28)11-15)30-22-5-3-2-4-16(18)22/h2-5,7,9,11-12,14H,6,8,10H2,1H3,(H,31,32)/t14-/m0/s1
• InChIKey: OAGOWGKZJXWFLE-AWEZNQCLSA-N
• XLogP: 7.52
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide (CID 2162376) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide.

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

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide is C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C#N)C1.

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

The InChIKey is OAGOWGKZJXWFLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H19Cl2N3OS/c1-14-6-8-17-19(13-29)26(33-24(17)10-14)31-25(32)18-12-23(15-7-9-20(27)21(28)11-15)30-22-5-3-2-4-16(18)22/h2-5,7,9,11-12,14H,6,8,10H2,1H3,(H,31,32)/t14-/m0/s1.

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 7.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2162376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).