ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate

C22H22ClFO2S — CID 10982353

IUPACethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(c2ccc(Cl)cc2)SC1C(C)C
InChIInChI=1S/C22H22ClFO2S/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/h5-13,20-21H,4H2,1-3H3
InChIKeyOZUQYEKXTBGRDD-UHFFFAOYSA-N
MW404.93 g/mol
LogP6.31
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate

ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 10982353) has the molecular formula C22H22ClFO2S and a molecular weight of 404.93 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
PubChem CID10982353
Molecular FormulaC22H22ClFO2S
Molecular Weight404.93 g/mol
Exact Mass404.10
IUPAC Nameethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(c2ccc(Cl)cc2)SC1C(C)C
InChIInChI=1S/C22H22ClFO2S/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/h5-13,20-21H,4H2,1-3H3
InChIKeyOZUQYEKXTBGRDD-UHFFFAOYSA-N
XLogP6.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.93
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-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 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (CID 10982353) is ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)C(c2ccc(Cl)cc2)SC1C(C)C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is OZUQYEKXTBGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFO2S/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/h5-13,20-21H,4H2,1-3H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
ethyl 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 404.93 g/mol, XLogP of 6.31, 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-yl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 10982353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).