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

C29H27N3OS — CID 5081023

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 5081023) has the molecular formula C29H27N3OS and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
• PubChem CID: 5081023
• Molecular Formula: C29H27N3OS
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.19
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C29H27N3OS/c1-4-19-11-14-21-23(16-30)29(34-25(21)15-19)32-28(33)26-18(3)27(20-12-9-17(2)10-13-20)31-24-8-6-5-7-22(24)26/h5-10,12-13,19H,4,11,14-15H2,1-3H3,(H,32,33)
• InChIKey: GWXHLGKTSXVHTN-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (CID 5081023) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

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

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)c2C#N)C1.

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

The InChIKey is GWXHLGKTSXVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3OS/c1-4-19-11-14-21-23(16-30)29(34-25(21)15-19)32-28(33)26-18(3)27(20-12-9-17(2)10-13-20)31-24-8-6-5-7-22(24)26/h5-10,12-13,19H,4,11,14-15H2,1-3H3,(H,32,33).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5081023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).