propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C38H40N2O3S — CID 4601635

About propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 4601635) has the molecular formula C38H40N2O3S and a molecular weight of 604.82 g/mol. Its IUPAC name is propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
• PubChem CID: 4601635
• Molecular Formula: C38H40N2O3S
• Molecular Weight: 604.82 g/mol
• Exact Mass: 604.28
• IUPAC Name: propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
• SMILES: Cc1sc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(C(=O)OC(C)C)c1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C38H40N2O3S/c1-22(2)20-26-12-14-28(15-13-26)33-21-31(30-10-8-9-11-32(30)39-33)36(41)40-37-35(38(42)43-24(5)6)34(25(7)44-37)29-18-16-27(17-19-29)23(3)4/h8-19,21-24H,20H2,1-7H3,(H,40,41)
• InChIKey: KFCQOVKWBARPET-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 4601635) is propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is Cc1sc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(C(=O)OC(C)C)c1-c1ccc(C(C)C)cc1.

What is the InChIKey of propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

The InChIKey is KFCQOVKWBARPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3S/c1-22(2)20-26-12-14-28(15-13-26)33-21-31(30-10-8-9-11-32(30)39-33)36(41)40-37-35(38(42)43-24(5)6)34(25(7)44-37)29-18-16-27(17-19-29)23(3)4/h8-19,21-24H,20H2,1-7H3,(H,40,41).

What are the key properties of propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 604.82 g/mol, XLogP of 10.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4601635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).