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

C19H25FO2S — CID 11727439

IUPACethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(C(C)C)SC1C(C)C
InChIInChI=1S/C19H25FO2S/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/h7-12,17-18H,6H2,1-5H3
InChIKeyCMMZKKZKMUZVCY-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.94
Rot. Bonds5

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

ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate (PubChem CID 11727439) has the molecular formula C19H25FO2S and a molecular weight of 336.47 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate
PubChem CID11727439
Molecular FormulaC19H25FO2S
Molecular Weight336.47 g/mol
Exact Mass336.16
IUPAC Nameethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(C(C)C)SC1C(C)C
InChIInChI=1S/C19H25FO2S/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/h7-12,17-18H,6H2,1-5H3
InChIKeyCMMZKKZKMUZVCY-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(4-fluorophenyl)-2,5-di(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-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
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)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 135049652
Ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 135049772
ethyl (E,4R)-3-fluoro-4-phenyl-2-thiophen-3-ylpent-2-enoate
CID 177852509

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate (CID 11727439) is ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)C(C(C)C)SC1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is CMMZKKZKMUZVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO2S/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/h7-12,17-18H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.94, 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)-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 11727439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).