propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate

C30H21BrCl2N2O3S — CID 4650685

About propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate

propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate (PubChem CID 4650685) has the molecular formula C30H21BrCl2N2O3S and a molecular weight of 640.39 g/mol. Its IUPAC name is propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
• PubChem CID: 4650685
• Molecular Formula: C30H21BrCl2N2O3S
• Molecular Weight: 640.39 g/mol
• Exact Mass: 637.98
• IUPAC Name: propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
• InChI: InChI=1S/C30H21BrCl2N2O3S/c1-16(2)38-30(37)27-22(18-8-10-23(32)24(33)12-18)15-39-29(27)35-28(36)21-14-26(17-6-4-3-5-7-17)34-25-11-9-19(31)13-20(21)25/h3-16H,1-2H3,(H,35,36)
• InChIKey: JROHQPXZHMNWHU-UHFFFAOYSA-N
• XLogP: 9.52
• 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	640.39
LogP ≤ 5	9.52
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 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate (CID 4650685) is propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12.

What is the InChIKey of propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate?

The InChIKey is JROHQPXZHMNWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrCl2N2O3S/c1-16(2)38-30(37)27-22(18-8-10-23(32)24(33)12-18)15-39-29(27)35-28(36)21-14-26(17-6-4-3-5-7-17)34-25-11-9-19(31)13-20(21)25/h3-16H,1-2H3,(H,35,36).

What are the key properties of propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate?

propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate has a molecular weight of 640.39 g/mol, XLogP of 9.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4650685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).