3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate

C21H20O3S — CID 89153690

IUPAC3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCC1=C(C(=O)OC(=O)CCc2ccccc2)SC(c2ccccc2)C1
InChIInChI=1S/C21H20O3S/c1-15-14-18(17-10-6-3-7-11-17)25-20(15)21(23)24-19(22)13-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3
InChIKeyUAIIYMLGHSINGC-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.84
Rot. Bonds5

About 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate

3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 89153690) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID89153690
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCC1=C(C(=O)OC(=O)CCc2ccccc2)SC(c2ccccc2)C1
InChIInChI=1S/C21H20O3S/c1-15-14-18(17-10-6-3-7-11-17)25-20(15)21(23)24-19(22)13-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3
InChIKeyUAIIYMLGHSINGC-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 13024780
propanoyl 3-phenylpropanoate
CID 19437711
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acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
[2-(3-phenylpropanoyloxy)phenyl] cyclopropanecarboxylate
CID 91695251
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
ethyl 3-phenylpropanoate;propanal
CID 90891703

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate (CID 89153690) is 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate is CC1=C(C(=O)OC(=O)CCc2ccccc2)SC(c2ccccc2)C1.
What is the InChIKey of 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is UAIIYMLGHSINGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-15-14-18(17-10-6-3-7-11-17)25-20(15)21(23)24-19(22)13-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3.
What are the key properties of 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoyl 4-methyl-2-phenyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 89153690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).