ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate

C25H22FNO4S2 — CID 68655496

IUPACethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2F)c1C
InChIInChI=1S/C25H22FNO4S2/c1-4-31-25(28)19-15-22(27(16(19)2)21-11-6-5-10-20(21)26)24-13-12-23(32-24)17-8-7-9-18(14-17)33(3,29)30/h5-15H,4H2,1-3H3
InChIKeyCBWSHBYQJYSLGH-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.90
Rot. Bonds6

About ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate

ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate (PubChem CID 68655496) has the molecular formula C25H22FNO4S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate
PubChem CID68655496
Molecular FormulaC25H22FNO4S2
Molecular Weight483.59 g/mol
Exact Mass483.10
IUPAC Nameethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2F)c1C
InChIInChI=1S/C25H22FNO4S2/c1-4-31-25(28)19-15-22(27(16(19)2)21-11-6-5-10-20(21)26)24-13-12-23(32-24)17-8-7-9-18(14-17)33(3,29)30/h5-15H,4H2,1-3H3
InChIKeyCBWSHBYQJYSLGH-UHFFFAOYSA-N
XLogP5.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-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-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate (CID 68655496) is ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2F)c1C.
What is the InChIKey of ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate?
The InChIKey is CBWSHBYQJYSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S2/c1-4-31-25(28)19-15-22(27(16(19)2)21-11-6-5-10-20(21)26)24-13-12-23(32-24)17-8-7-9-18(14-17)33(3,29)30/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate?
ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluorophenyl)-2-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 68655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).