ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate

C22H21FO2S — CID 10499269

IUPACethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(-c2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H21FO2S/c1-4-25-22(24)19-18(15-10-12-17(23)13-11-15)21(26-20(19)14(2)3)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3
InChIKeyYSVOGMQUYDLWHW-UHFFFAOYSA-N
MW368.47 g/mol
LogP6.52
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate (PubChem CID 10499269) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
PubChem CID10499269
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Nameethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(-c2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H21FO2S/c1-4-25-22(24)19-18(15-10-12-17(23)13-11-15)21(26-20(19)14(2)3)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3
InChIKeyYSVOGMQUYDLWHW-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
CID 164601237
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
CID 102140906
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate (CID 10499269) is ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(C(C)C)sc(-c2ccccc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate?
The InChIKey is YSVOGMQUYDLWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO2S/c1-4-25-22(24)19-18(15-10-12-17(23)13-11-15)21(26-20(19)14(2)3)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 10499269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).