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

C16H19FO2S — CID 10827657

IUPACethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)CSC1C(C)C
InChIInChI=1S/C16H19FO2S/c1-4-19-16(18)14-13(9-20-15(14)10(2)3)11-5-7-12(17)8-6-11/h5-8,10,15H,4,9H2,1-3H3
InChIKeyOJKUAXADZCPYIC-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.91
Rot. Bonds4

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

ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 10827657) has the molecular formula C16H19FO2S and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
PubChem CID10827657
Molecular FormulaC16H19FO2S
Molecular Weight294.39 g/mol
Exact Mass294.11
IUPAC Nameethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)CSC1C(C)C
InChIInChI=1S/C16H19FO2S/c1-4-19-16(18)14-13(9-20-15(14)10(2)3)11-5-7-12(17)8-6-11/h5-8,10,15H,4,9H2,1-3H3
InChIKeyOJKUAXADZCPYIC-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
3-(4-Fluoro-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395805
Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
Methyl 3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422753
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348
Ralfuranone D
CID 139588275
2-Isopropyl-5-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dihydro-3-thiophenecarboxylic acid, ethyl ester
CID 10982353
2-Phenyl-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
CID 10444040
ethyl (E)-4-benzylsulfanylbut-2-enoate
CID 12155113
Ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate
CID 11727439
Ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 135049652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (CID 10827657) is ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)CSC1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is OJKUAXADZCPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2S/c1-4-19-16(18)14-13(9-20-15(14)10(2)3)11-5-7-12(17)8-6-11/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.91, 4 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-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 10827657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).