ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate

C21H20O3S — CID 3946060

IUPACethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(C)SC(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H20O3S/c1-3-24-21(23)17-14(2)25-20(18(17)15-10-6-4-7-11-15)19(22)16-12-8-5-9-13-16/h4-13,18,20H,3H2,1-2H3
InChIKeyRLLJSEPLPUEYQJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.61
Rot. Bonds5

About ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate

ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate (PubChem CID 3946060) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate
PubChem CID3946060
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Nameethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(C)SC(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H20O3S/c1-3-24-21(23)17-14(2)25-20(18(17)15-10-6-4-7-11-15)19(22)16-12-8-5-9-13-16/h4-13,18,20H,3H2,1-2H3
InChIKeyRLLJSEPLPUEYQJ-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
CID 683707
CID 158970570
CID 158970570
ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate
CID 6959903
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 101207654
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl benzoate;sulfuryl dichloride
CID 159512060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate (CID 3946060) is ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=C(C)SC(C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is RLLJSEPLPUEYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-3-24-21(23)17-14(2)25-20(18(17)15-10-6-4-7-11-15)19(22)16-12-8-5-9-13-16/h4-13,18,20H,3H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate?
ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 3946060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).