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

C21H27FO2S — CID 135049772

IUPACethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(C2CCCC2)SC1C(C)C
InChIInChI=1S/C21H27FO2S/c1-4-24-21(23)18-17(14-9-11-16(22)12-10-14)20(15-7-5-6-8-15)25-19(18)13(2)3/h9-13,15,19-20H,4-8H2,1-3H3
InChIKeyUGHJWQQLBCGMCT-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.47
Rot. Bonds5

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

ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 135049772) has the molecular formula C21H27FO2S and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
PubChem CID135049772
Molecular FormulaC21H27FO2S
Molecular Weight362.51 g/mol
Exact Mass362.17
IUPAC Nameethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(C2CCCC2)SC1C(C)C
InChIInChI=1S/C21H27FO2S/c1-4-24-21(23)18-17(14-9-11-16(22)12-10-14)20(15-7-5-6-8-15)25-19(18)13(2)3/h9-13,15,19-20H,4-8H2,1-3H3
InChIKeyUGHJWQQLBCGMCT-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate with MolForge

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Related Compounds

3-(4-Fluoro-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395805
Methyl 3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422753
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 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
Ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 135049652
4-(4-Fluorophenyl)-2,5-dihydro 2-isopropyl-5-phenyl-3-thiophenecarboxylic acid, ethyl ester
CID 10714229
Ethyl 6-[(2,4-difluorobenzyl)sulfanyl]-1-cyclohexene-1-carboxylate
CID 22026122
4-(4-Fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
CID 23051712
Methyl 5-[(4-fluorophenyl)methylsulfanyl]-3-methylpentanoate
CID 57673242
[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 129299731

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (CID 135049772) is ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)C(C2CCCC2)SC1C(C)C.
What is the InChIKey of ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is UGHJWQQLBCGMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO2S/c1-4-24-21(23)18-17(14-9-11-16(22)12-10-14)20(15-7-5-6-8-15)25-19(18)13(2)3/h9-13,15,19-20H,4-8H2,1-3H3.
What are the key properties of ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 135049772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).