ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate

C15H12ClF3O2S — CID 90418489

IUPACethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)sc(C)c1C(F)(F)F
InChIInChI=1S/C15H12ClF3O2S/c1-3-21-14(20)11-12(15(17,18)19)8(2)22-13(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3
InChIKeyROTGJASHFNAIES-UHFFFAOYSA-N
MW348.77 g/mol
LogP5.57
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate

ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate (PubChem CID 90418489) has the molecular formula C15H12ClF3O2S and a molecular weight of 348.77 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate
PubChem CID90418489
Molecular FormulaC15H12ClF3O2S
Molecular Weight348.77 g/mol
Exact Mass348.02
IUPAC Nameethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)sc(C)c1C(F)(F)F
InChIInChI=1S/C15H12ClF3O2S/c1-3-21-14(20)11-12(15(17,18)19)8(2)22-13(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3
InChIKeyROTGJASHFNAIES-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.77
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-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 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate (CID 90418489) is ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)sc(C)c1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate?
The InChIKey is ROTGJASHFNAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O2S/c1-3-21-14(20)11-12(15(17,18)19)8(2)22-13(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate?
ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate has a molecular weight of 348.77 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate is sourced from PubChem (CID 90418489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).