methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H33BrN2O3S — CID 5183448

About methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5183448) has the molecular formula C32H33BrN2O3S and a molecular weight of 605.60 g/mol. Its IUPAC name is methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5183448
• Molecular Formula: C32H33BrN2O3S
• Molecular Weight: 605.60 g/mol
• Exact Mass: 604.14
• IUPAC Name: methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccc(Br)cc34)c2C(=O)OC)C1
• InChI: InChI=1S/C32H33BrN2O3S/c1-6-32(3,4)20-11-13-22-27(15-20)39-30(28(22)31(37)38-5)35-29(36)24-17-26(19-9-7-18(2)8-10-19)34-25-14-12-21(33)16-23(24)25/h7-10,12,14,16-17,20H,6,11,13,15H2,1-5H3,(H,35,36)
• InChIKey: WBFKWRZVJKBXHW-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5183448) is methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccc(Br)cc34)c2C(=O)OC)C1.

What is the InChIKey of methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WBFKWRZVJKBXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O3S/c1-6-32(3,4)20-11-13-22-27(15-20)39-30(28(22)31(37)38-5)35-29(36)24-17-26(19-9-7-18(2)8-10-19)34-25-14-12-21(33)16-23(24)25/h7-10,12,14,16-17,20H,6,11,13,15H2,1-5H3,(H,35,36).

What are the key properties of methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 605.60 g/mol, XLogP of 8.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5183448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).