ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C25H27FN2O4S — CID 42672607

About ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42672607) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
• PubChem CID: 42672607
• Molecular Formula: C25H27FN2O4S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.17
• IUPAC Name: ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
• SMILES: CCOC(=O)c1c(C)c(C(=O)CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(C)n1CC
• InChI: InChI=1S/C25H27FN2O4S/c1-5-28-17(4)22(16(3)23(28)25(31)32-6-2)20(29)15-27(24(30)21-8-7-13-33-21)14-18-9-11-19(26)12-10-18/h7-13H,5-6,14-15H2,1-4H3
• InChIKey: HPJIGGRTPRDNSA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?

The IUPAC name of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42672607) is ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

What is the SMILES notation for ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?

The canonical SMILES for ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(C)n1CC.

What is the InChIKey of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?

The InChIKey is HPJIGGRTPRDNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-5-28-17(4)22(16(3)23(28)25(31)32-6-2)20(29)15-27(24(30)21-8-7-13-33-21)14-18-9-11-19(26)12-10-18/h7-13H,5-6,14-15H2,1-4H3.

What are the key properties of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?

ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42672607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).