N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide

C26H21N3OS — CID 3129357

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide (PubChem CID 3129357) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide
• PubChem CID: 3129357
• Molecular Formula: C26H21N3OS
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.14
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C26H21N3OS/c1-16-11-12-19-21(15-27)26(31-24(19)13-16)29-25(30)20-14-23(17-7-3-2-4-8-17)28-22-10-6-5-9-18(20)22/h2-10,14,16H,11-13H2,1H3,(H,29,30)
• InChIKey: DZOKVBOUXLRQCO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide (CID 3129357) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide.

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

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide is CC1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1.

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

The InChIKey is DZOKVBOUXLRQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS/c1-16-11-12-19-21(15-27)26(31-24(19)13-16)29-25(30)20-14-23(17-7-3-2-4-8-17)28-22-10-6-5-9-18(20)22/h2-10,14,16H,11-13H2,1H3,(H,29,30).

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 3129357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).