ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate

C25H21FN2O3S — CID 46102199

IUPACethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)c(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C25H21FN2O3S/c1-2-31-25(30)23-22(27-24(29)21-12-7-13-32-21)20(18-10-6-11-19(26)14-18)16-28(23)15-17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3,(H,27,29)
InChIKeyUNMPTYTVKVSCSV-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.83
Rot. Bonds7

About ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate

ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate (PubChem CID 46102199) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate
PubChem CID46102199
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Nameethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)c(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C25H21FN2O3S/c1-2-31-25(30)23-22(27-24(29)21-12-7-13-32-21)20(18-10-6-11-19(26)14-18)16-28(23)15-17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3,(H,27,29)
InChIKeyUNMPTYTVKVSCSV-UHFFFAOYSA-N
XLogP5.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate (CID 46102199) is ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2cccs2)c(-c2cccc(F)c2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate?
The InChIKey is UNMPTYTVKVSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-2-31-25(30)23-22(27-24(29)21-12-7-13-32-21)20(18-10-6-11-19(26)14-18)16-28(23)15-17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3,(H,27,29).
What are the key properties of ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate?
ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3-fluorophenyl)-3-(thiophene-2-carbonylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 46102199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).