methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate

C22H15Cl2N3O4S — CID 112830863

About methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate

methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 112830863) has the molecular formula C22H15Cl2N3O4S and a molecular weight of 488.35 g/mol. Its IUPAC name is methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
• PubChem CID: 112830863
• Molecular Formula: C22H15Cl2N3O4S
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.02
• IUPAC Name: methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2cnc3ccccn3c2=O)sc(C)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H15Cl2N3O4S/c1-11-17(13-7-6-12(23)9-15(13)24)18(22(30)31-2)20(32-11)26-19(28)14-10-25-16-5-3-4-8-27(16)21(14)29/h3-10H,1-2H3,(H,26,28)
• InChIKey: AOGDOCYVOMTOPE-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate (CID 112830863) is methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnc3ccccn3c2=O)sc(C)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?

The InChIKey is AOGDOCYVOMTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4S/c1-11-17(13-7-6-12(23)9-15(13)24)18(22(30)31-2)20(32-11)26-19(28)14-10-25-16-5-3-4-8-27(16)21(14)29/h3-10H,1-2H3,(H,26,28).

What are the key properties of methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?

methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 488.35 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 112830863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).