methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate

C23H15Cl3N2O4S — CID 3635023

About methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 3635023) has the molecular formula C23H15Cl3N2O4S and a molecular weight of 521.81 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 3635023
• Molecular Formula: C23H15Cl3N2O4S
• Molecular Weight: 521.81 g/mol
• Exact Mass: 519.98
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
• InChI: InChI=1S/C23H15Cl3N2O4S/c1-11-17(20(28-32-11)19-15(25)4-3-5-16(19)26)21(29)27-22-18(23(30)31-2)14(10-33-22)12-6-8-13(24)9-7-12/h3-10H,1-2H3,(H,27,29)
• InChIKey: LKVDQDKVVMLROD-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	7.38
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-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate (CID 3635023) is methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.

What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is LKVDQDKVVMLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O4S/c1-11-17(20(28-32-11)19-15(25)4-3-5-16(19)26)21(29)27-22-18(23(30)31-2)14(10-33-22)12-6-8-13(24)9-7-12/h3-10H,1-2H3,(H,27,29).

What are the key properties of methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate?

methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 521.81 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3635023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).