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

C28H26BrN3O2S — CID 4118916

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

6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide (PubChem CID 4118916) has the molecular formula C28H26BrN3O2S and a molecular weight of 548.51 g/mol. Its IUPAC name is 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
• PubChem CID: 4118916
• Molecular Formula: C28H26BrN3O2S
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.09
• IUPAC Name: 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc34)c2C(N)=O)C1
• InChI: InChI=1S/C28H26BrN3O2S/c1-3-16-7-9-19-24(12-16)35-28(25(19)26(30)33)32-27(34)21-14-23(17-6-4-5-15(2)11-17)31-22-10-8-18(29)13-20(21)22/h4-6,8,10-11,13-14,16H,3,7,9,12H2,1-2H3,(H2,30,33)(H,32,34)
• InChIKey: NKLSGBMRWAFEFL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide (CID 4118916) is 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide.

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

The canonical SMILES for 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc34)c2C(N)=O)C1.

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

The InChIKey is NKLSGBMRWAFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2S/c1-3-16-7-9-19-24(12-16)35-28(25(19)26(30)33)32-27(34)21-14-23(17-6-4-5-15(2)11-17)31-22-10-8-18(29)13-20(21)22/h4-6,8,10-11,13-14,16H,3,7,9,12H2,1-2H3,(H2,30,33)(H,32,34).

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

6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide has a molecular weight of 548.51 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4118916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).