ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate

C34H38N2O5S — CID 19241691

About ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate

ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate (PubChem CID 19241691) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate
• PubChem CID: 19241691
• Molecular Formula: C34H38N2O5S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.25
• IUPAC Name: ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C
• InChI: InChI=1S/C34H38N2O5S/c1-7-41-31(39)27-24(23-14-13-20(2)17-21(23)3)19-42-29(27)35-28(37)26(18-22-11-9-8-10-12-22)36-30(38)25-15-16-34(6,32(36)40)33(25,4)5/h8-14,17,19,25-26H,7,15-16,18H2,1-6H3,(H,35,37)
• InChIKey: IPPVSIHUJZSBMH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate (CID 19241691) is ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C.

What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate?

The InChIKey is IPPVSIHUJZSBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-7-41-31(39)27-24(23-14-13-20(2)17-21(23)3)19-42-29(27)35-28(37)26(18-22-11-9-8-10-12-22)36-30(38)25-15-16-34(6,32(36)40)33(25,4)5/h8-14,17,19,25-26H,7,15-16,18H2,1-6H3,(H,35,37).

What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate?

ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate has a molecular weight of 586.75 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).