ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate

C19H15FO2S — CID 131954949

IUPACethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H15FO2S/c1-2-22-19(21)17-12-16(13-6-4-3-5-7-13)18(23-17)14-8-10-15(20)11-9-14/h3-12H,2H2,1H3
InChIKeyNGDRAJZUJUGXKO-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.40
Rot. Bonds4

About ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate

ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate (PubChem CID 131954949) has the molecular formula C19H15FO2S and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
PubChem CID131954949
Molecular FormulaC19H15FO2S
Molecular Weight326.39 g/mol
Exact Mass326.08
IUPAC Nameethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H15FO2S/c1-2-22-19(21)17-12-16(13-6-4-3-5-7-13)18(23-17)14-8-10-15(20)11-9-14/h3-12H,2H2,1H3
InChIKeyNGDRAJZUJUGXKO-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid
CID 23372750
ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
N,N-dimethyl-4,5-diphenylthiophene-2-carboxamide
CID 20823378
ethyl 7-(4-fluorophenyl)-1H-indole-2-carboxylate
CID 142425833
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 3-(4-fluorophenyl)furan-2-carboxylate
CID 169200046
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate (CID 131954949) is ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate?
The InChIKey is NGDRAJZUJUGXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO2S/c1-2-22-19(21)17-12-16(13-6-4-3-5-7-13)18(23-17)14-8-10-15(20)11-9-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate?
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate is sourced from PubChem (CID 131954949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).