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

C24H19N3OS2 — CID 5219471

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 5219471) has the molecular formula C24H19N3OS2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 5219471
• Molecular Formula: C24H19N3OS2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.10
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C24H19N3OS2/c1-14-8-9-16-18(13-25)24(30-22(16)11-14)27-23(28)17-12-20(21-7-4-10-29-21)26-19-6-3-2-5-15(17)19/h2-7,10,12,14H,8-9,11H2,1H3,(H,27,28)
• InChIKey: RJJCAPQJWQJJHF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 5219471) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

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

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is CC1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C#N)C1.

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

The InChIKey is RJJCAPQJWQJJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS2/c1-14-8-9-16-18(13-25)24(30-22(16)11-14)27-23(28)17-12-20(21-7-4-10-29-21)26-19-6-3-2-5-15(17)19/h2-7,10,12,14H,8-9,11H2,1H3,(H,27,28).

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 5219471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).