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

C30H29N3OS — CID 5162011

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide (PubChem CID 5162011) has the molecular formula C30H29N3OS and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
• PubChem CID: 5162011
• Molecular Formula: C30H29N3OS
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(C(C)C)cc4)nc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C30H29N3OS/c1-4-19-9-14-23-25(17-31)30(35-28(23)15-19)33-29(34)24-16-27(32-26-8-6-5-7-22(24)26)21-12-10-20(11-13-21)18(2)3/h5-8,10-13,16,18-19H,4,9,14-15H2,1-3H3,(H,33,34)
• InChIKey: OQJQTJZHBHYURK-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	7.73
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)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide?

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide (CID 5162011) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide.

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

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(C(C)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)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide?

The InChIKey is OQJQTJZHBHYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3OS/c1-4-19-9-14-23-25(17-31)30(35-28(23)15-19)33-29(34)24-16-27(32-26-8-6-5-7-22(24)26)21-12-10-20(11-13-21)18(2)3/h5-8,10-13,16,18-19H,4,9,14-15H2,1-3H3,(H,33,34).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 7.73, 5 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)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5162011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).