methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

C27H20N2O3S2 — CID 3576372

About methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 3576372) has the molecular formula C27H20N2O3S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
• PubChem CID: 3576372
• Molecular Formula: C27H20N2O3S2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.09
• IUPAC Name: methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2cccs2)nc2ccccc12
• InChI: InChI=1S/C27H20N2O3S2/c1-16-9-11-17(12-10-16)20-15-34-26(24(20)27(31)32-2)29-25(30)19-14-22(23-8-5-13-33-23)28-21-7-4-3-6-18(19)21/h3-15H,1-2H3,(H,29,30)
• InChIKey: UBNIXANDCDORML-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (CID 3576372) is methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2cccs2)nc2ccccc12.

What is the InChIKey of methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?

The InChIKey is UBNIXANDCDORML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S2/c1-16-9-11-17(12-10-16)20-15-34-26(24(20)27(31)32-2)29-25(30)19-14-22(23-8-5-13-33-23)28-21-7-4-3-6-18(19)21/h3-15H,1-2H3,(H,29,30).

What are the key properties of methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?

methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3576372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).