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

C22H20ClFO2S — CID 14500300

IUPACethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(-c2ccc(Cl)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20ClFO2S/c1-4-26-22(25)19-18(14-7-11-17(24)12-8-14)21(27-20(19)13(2)3)15-5-9-16(23)10-6-15/h5-13H,4H2,1-3H3
InChIKeyLCKUSELFYOCZNU-UHFFFAOYSA-N
MW402.92 g/mol
LogP7.17
Rot. Bonds5

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

ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate (PubChem CID 14500300) has the molecular formula C22H20ClFO2S and a molecular weight of 402.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate
PubChem CID14500300
Molecular FormulaC22H20ClFO2S
Molecular Weight402.92 g/mol
Exact Mass402.09
IUPAC Nameethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(-c2ccc(Cl)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20ClFO2S/c1-4-26-22(25)19-18(14-7-11-17(24)12-8-14)21(27-20(19)13(2)3)15-5-9-16(23)10-6-15/h5-13H,4H2,1-3H3
InChIKeyLCKUSELFYOCZNU-UHFFFAOYSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate (CID 14500300) is ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(C(C)C)sc(-c2ccc(Cl)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate?
The InChIKey is LCKUSELFYOCZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO2S/c1-4-26-22(25)19-18(14-7-11-17(24)12-8-14)21(27-20(19)13(2)3)15-5-9-16(23)10-6-15/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate?
ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate has a molecular weight of 402.92 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 14500300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).