ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate

C19H23FO2S — CID 15703901

IUPACethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(C(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H23FO2S/c1-6-22-19(21)16-15(13-7-9-14(20)10-8-13)17(11(2)3)23-18(16)12(4)5/h7-12H,6H2,1-5H3
InChIKeyVTVYYRVATYHZJC-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.98
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate (PubChem CID 15703901) has the molecular formula C19H23FO2S and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate
PubChem CID15703901
Molecular FormulaC19H23FO2S
Molecular Weight334.46 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)sc(C(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H23FO2S/c1-6-22-19(21)16-15(13-7-9-14(20)10-8-13)17(11(2)3)23-18(16)12(4)5/h7-12H,6H2,1-5H3
InChIKeyVTVYYRVATYHZJC-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-(tert-butyl)-3-[(phenylthio)methyl]thiophene-2-carboxylate
CID 2739078
ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820181
Ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate
CID 4047977
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
Methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
CID 2351242
Methyl 2-(4-fluorophenyl)-6-methylthieno[3,2-b]thiophene-5-carboxylate
CID 2808191
Ethyl 2-chloro-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817558
6-Hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70696556
ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate
CID 15589957
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238
2-Thienylmethyl benzoate
CID 3020751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate (CID 15703901) is ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(C(C)C)sc(C(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate?
The InChIKey is VTVYYRVATYHZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO2S/c1-6-22-19(21)16-15(13-7-9-14(20)10-8-13)17(11(2)3)23-18(16)12(4)5/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)thiophene-3-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.98, 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)-2,5-di(propan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 15703901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).