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

C26H25N3O2S2 — CID 4643965

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

N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 4643965) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 4643965
• Molecular Formula: C26H25N3O2S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.14
• IUPAC Name: N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: CCCC1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1
• InChI: InChI=1S/C26H25N3O2S2/c1-2-6-15-10-11-17-22(13-15)33-26(23(17)24(27)30)29-25(31)18-14-20(21-9-5-12-32-21)28-19-8-4-3-7-16(18)19/h3-5,7-9,12,14-15H,2,6,10-11,13H2,1H3,(H2,27,30)(H,29,31)
• InChIKey: SEJAISOLCZXWMA-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 4643965) is N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

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

The canonical SMILES for N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is CCCC1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1.

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

The InChIKey is SEJAISOLCZXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-2-6-15-10-11-17-22(13-15)33-26(23(17)24(27)30)29-25(31)18-14-20(21-9-5-12-32-21)28-19-8-4-3-7-16(18)19/h3-5,7-9,12,14-15H,2,6,10-11,13H2,1H3,(H2,27,30)(H,29,31).

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

N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 4643965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).