propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate

C30H31ClN2O4S — CID 3304694

About propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate

propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 3304694) has the molecular formula C30H31ClN2O4S and a molecular weight of 551.11 g/mol. Its IUPAC name is propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 3304694
• Molecular Formula: C30H31ClN2O4S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.17
• IUPAC Name: propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: CCC(C)c1ccc(-c2c(C)sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(=O)OC(C)C)cc1
• InChI: InChI=1S/C30H31ClN2O4S/c1-7-17(4)20-12-14-21(15-13-20)25-19(6)38-29(26(25)30(35)36-16(2)3)32-28(34)24-18(5)37-33-27(24)22-10-8-9-11-23(22)31/h8-17H,7H2,1-6H3,(H,32,34)
• InChIKey: SBROWUCUNQAFDT-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	8.67
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 propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 3304694) is propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate is CCC(C)c1ccc(-c2c(C)sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(=O)OC(C)C)cc1.

What is the InChIKey of propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is SBROWUCUNQAFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O4S/c1-7-17(4)20-12-14-21(15-13-20)25-19(6)38-29(26(25)30(35)36-16(2)3)32-28(34)24-18(5)37-33-27(24)22-10-8-9-11-23(22)31/h8-17H,7H2,1-6H3,(H,32,34).

What are the key properties of propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate?

propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 551.11 g/mol, XLogP of 8.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 3304694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).