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

C22H23FO2S — CID 10714229

IUPACethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(c2ccccc2)SC1C(C)C
InChIInChI=1S/C22H23FO2S/c1-4-25-22(24)19-18(15-10-12-17(23)13-11-15)21(26-20(19)14(2)3)16-8-6-5-7-9-16/h5-14,20-21H,4H2,1-3H3
InChIKeyIFTWZJADULAGPD-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.66
Rot. Bonds5

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

ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 10714229) has the molecular formula C22H23FO2S and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
PubChem CID10714229
Molecular FormulaC22H23FO2S
Molecular Weight370.49 g/mol
Exact Mass370.14
IUPAC Nameethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C(c2ccccc2)SC1C(C)C
InChIInChI=1S/C22H23FO2S/c1-4-25-22(24)19-18(15-10-12-17(23)13-11-15)21(26-20(19)14(2)3)16-8-6-5-7-9-16/h5-14,20-21H,4H2,1-3H3
InChIKeyIFTWZJADULAGPD-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
Ralfuranone E
CID 139584275
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 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
Ethyl 5-cyclopentyl-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 135049772
Ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (CID 10714229) is ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)C(c2ccccc2)SC1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is IFTWZJADULAGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO2S/c1-4-25-22(24)19-18(15-10-12-17(23)13-11-15)21(26-20(19)14(2)3)16-8-6-5-7-9-16/h5-14,20-21H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 5.66, 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-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 10714229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).