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

C28H25N3O2S — CID 5111931

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 5111931) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 5111931
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C28H25N3O2S/c1-3-17-11-12-21-23(16-29)28(34-26(21)13-17)31-27(32)22-15-25(18-7-6-8-19(14-18)33-2)30-24-10-5-4-9-20(22)24/h4-10,14-15,17H,3,11-13H2,1-2H3,(H,31,32)
• InChIKey: OBRMUINPHRECPZ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	6.61
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-(3-methoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 5111931) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide.

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

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c2C#N)C1.

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

The InChIKey is OBRMUINPHRECPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-3-17-11-12-21-23(16-29)28(34-26(21)13-17)31-27(32)22-15-25(18-7-6-8-19(14-18)33-2)30-24-10-5-4-9-20(22)24/h4-10,14-15,17H,3,11-13H2,1-2H3,(H,31,32).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 6.61, 5 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-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5111931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).