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

C25H21N3OS2 — CID 3256280

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 3256280) has the molecular formula C25H21N3OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 3256280
• Molecular Formula: C25H21N3OS2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C25H21N3OS2/c1-2-15-9-10-17-19(14-26)25(31-23(17)12-15)28-24(29)18-13-21(22-8-5-11-30-22)27-20-7-4-3-6-16(18)20/h3-8,11,13,15H,2,9-10,12H2,1H3,(H,28,29)
• InChIKey: WIUKLSVCIHIJMJ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 3256280) is N-(3-cyano-6-ethyl-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-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C#N)C1.

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

The InChIKey is WIUKLSVCIHIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS2/c1-2-15-9-10-17-19(14-26)25(31-23(17)12-15)28-24(29)18-13-21(22-8-5-11-30-22)27-20-7-4-3-6-16(18)20/h3-8,11,13,15H,2,9-10,12H2,1H3,(H,28,29).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 3256280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).