ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate

C20H25FO2S — CID 135049652

IUPACethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(C=C(C)C)SC1C(C)C
InChIInChI=1S/C20H25FO2S/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/h7-11,13,16,19H,6H2,1-5H3
InChIKeyGINQSENDNGAAME-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.25
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 135049652) has the molecular formula C20H25FO2S and a molecular weight of 348.48 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
PubChem CID135049652
Molecular FormulaC20H25FO2S
Molecular Weight348.48 g/mol
Exact Mass348.16
IUPAC Nameethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(C=C(C)C)SC1C(C)C
InChIInChI=1S/C20H25FO2S/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/h7-11,13,16,19H,6H2,1-5H3
InChIKeyGINQSENDNGAAME-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 10827657
Ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate
CID 11727439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (CID 135049652) is ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)C(C=C(C)C)SC1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is GINQSENDNGAAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO2S/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/h7-11,13,16,19H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.25, 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-yl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 135049652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).