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

C25H22ClN3O2S2 — CID 2862673

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

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide (PubChem CID 2862673) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
• PubChem CID: 2862673
• Molecular Formula: C25H22ClN3O2S2
• Molecular Weight: 496.06 g/mol
• Exact Mass: 495.08
• IUPAC Name: N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C(N)=O)C1
• InChI: InChI=1S/C25H22ClN3O2S2/c1-2-13-7-8-15-20(11-13)33-25(22(15)23(27)30)29-24(31)16-12-18(19-9-10-21(26)32-19)28-17-6-4-3-5-14(16)17/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H2,27,30)(H,29,31)
• InChIKey: UBSAJJXPCPPXGN-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.06
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide (CID 2862673) is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide.

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

The canonical SMILES for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C(N)=O)C1.

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

The InChIKey is UBSAJJXPCPPXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-2-13-7-8-15-20(11-13)33-25(22(15)23(27)30)29-24(31)16-12-18(19-9-10-21(26)32-19)28-17-6-4-3-5-14(16)17/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H2,27,30)(H,29,31).

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

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 496.06 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 2862673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).