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

C27H27N3O3S — CID 4049288

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

N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide (PubChem CID 4049288) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
• PubChem CID: 4049288
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
• SMILES: CCCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C(N)=O)C1
• InChI: InChI=1S/C27H27N3O3S/c1-3-6-16-10-11-18-23(13-16)34-27(24(18)25(28)31)30-26(32)19-14-21(22-12-9-15(2)33-22)29-20-8-5-4-7-17(19)20/h4-5,7-9,12,14,16H,3,6,10-11,13H2,1-2H3,(H2,28,31)(H,30,32)
• InChIKey: YLCNCYWCCQFWIV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.12
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-(5-methylfuran-2-yl)quinoline-4-carboxamide?

The IUPAC name of N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide (CID 4049288) is N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide.

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

The canonical SMILES for N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide is CCCC1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)o4)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-(5-methylfuran-2-yl)quinoline-4-carboxamide?

The InChIKey is YLCNCYWCCQFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-6-16-10-11-18-23(13-16)34-27(24(18)25(28)31)30-26(32)19-14-21(22-12-9-15(2)33-22)29-20-8-5-4-7-17(19)20/h4-5,7-9,12,14,16H,3,6,10-11,13H2,1-2H3,(H2,28,31)(H,30,32).

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

N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 6.12, 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-(5-methylfuran-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 4049288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).