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

C32H32Cl2N2O3S — CID 4682174

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

methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4682174) has the molecular formula C32H32Cl2N2O3S and a molecular weight of 595.59 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4682174
• Molecular Formula: C32H32Cl2N2O3S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 594.15
• IUPAC Name: methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-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)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)c2C(=O)OC)C1
• InChI: InChI=1S/C32H32Cl2N2O3S/c1-6-32(3,4)18-11-13-22-25(15-18)40-30(27(22)31(38)39-5)36-29(37)26-17(2)28(20-14-12-19(33)16-23(20)34)35-24-10-8-7-9-21(24)26/h7-10,12,14,16,18H,6,11,13,15H2,1-5H3,(H,36,37)
• InChIKey: QDVSJCWTXVNVGA-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4682174) is methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-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-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-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)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)c2C(=O)OC)C1.

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

The InChIKey is QDVSJCWTXVNVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O3S/c1-6-32(3,4)18-11-13-22-25(15-18)40-30(27(22)31(38)39-5)36-29(37)26-17(2)28(20-14-12-19(33)16-23(20)34)35-24-10-8-7-9-21(24)26/h7-10,12,14,16,18H,6,11,13,15H2,1-5H3,(H,36,37).

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

methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 595.59 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4682174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).