ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate

C20H23FO2S — CID 15703904

IUPACethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(C=C(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C20H23FO2S/c1-6-23-20(22)18-17(14-7-9-15(21)10-8-14)16(11-12(2)3)24-19(18)13(4)5/h7-11,13H,6H2,1-5H3
InChIKeyKJCCNSDYONNPMF-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.28
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate (PubChem CID 15703904) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate
PubChem CID15703904
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC Nameethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(C=C(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C20H23FO2S/c1-6-23-20(22)18-17(14-7-9-15(21)10-8-14)16(11-12(2)3)24-19(18)13(4)5/h7-11,13H,6H2,1-5H3
InChIKeyKJCCNSDYONNPMF-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate (CID 15703904) is ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(C(C)C)sc(C=C(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate?
The InChIKey is KJCCNSDYONNPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-6-23-20(22)18-17(14-7-9-15(21)10-8-14)16(11-12(2)3)24-19(18)13(4)5/h7-11,13H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 6.28, 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-(2-methylprop-1-enyl)-2-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 15703904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).