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

C35H39BrN2O3S — CID 4188665

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

methyl 2-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4188665) has the molecular formula C35H39BrN2O3S and a molecular weight of 647.68 g/mol. Its IUPAC name is methyl 2-[[6-bromo-2-(4-tert-butylphenyl)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-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4188665
• Molecular Formula: C35H39BrN2O3S
• Molecular Weight: 647.68 g/mol
• Exact Mass: 646.19
• IUPAC Name: methyl 2-[[6-bromo-2-(4-tert-butylphenyl)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(C)(C)C)cc4)nc4ccc(Br)cc34)c2C(=O)OC)C1
• InChI: InChI=1S/C35H39BrN2O3S/c1-8-35(5,6)22-13-15-24-29(17-22)42-32(30(24)33(40)41-7)38-31(39)26-19-28(37-27-16-14-23(36)18-25(26)27)20-9-11-21(12-10-20)34(2,3)4/h9-12,14,16,18-19,22H,8,13,15,17H2,1-7H3,(H,38,39)
• InChIKey: BIAKATBJAZNQGP-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	9.60
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-tert-butylphenyl)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-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4188665) is methyl 2-[[6-bromo-2-(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)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(C)(C)C)cc4)nc4ccc(Br)cc34)c2C(=O)OC)C1.

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

The InChIKey is BIAKATBJAZNQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BrN2O3S/c1-8-35(5,6)22-13-15-24-29(17-22)42-32(30(24)33(40)41-7)38-31(39)26-19-28(37-27-16-14-23(36)18-25(26)27)20-9-11-21(12-10-20)34(2,3)4/h9-12,14,16,18-19,22H,8,13,15,17H2,1-7H3,(H,38,39).

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

methyl 2-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 647.68 g/mol, XLogP of 9.60, 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-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).