ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate

C20H16O3S — CID 164686107

IUPACethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccccc2)cc1=O
InChIInChI=1S/C20H16O3S/c1-2-23-20(22)18-16(21)13-17(14-9-5-3-6-10-14)24-19(18)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyZDKXVPZREQFZMC-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.62
Rot. Bonds4

About ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate

ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate (PubChem CID 164686107) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate
PubChem CID164686107
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Nameethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccccc2)cc1=O
InChIInChI=1S/C20H16O3S/c1-2-23-20(22)18-16(21)13-17(14-9-5-3-6-10-14)24-19(18)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyZDKXVPZREQFZMC-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 249817
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CID 5376216
2-Phenyl-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
CID 10444040
Ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684434
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Ethyl 2-acetyl-5-phenylpenta-2,4-dienoate
CID 71351617
1-(Isopropoxy(2-oxo-4-phenyl-7,8-dihydro-2H,6H-1,5-dithiocin-3-yl)methylene)-3-phenyl-2-propenyl acetate
CID 5469263
Propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 57198329
[(E)-2-benzylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 3-oxobutanoate
CID 141539490
ethyl (2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]butanoate
CID 5388607
Ethyl 2-acetyl-3-[1,1'-biphenyl]-4-ylacrylate
CID 5920485

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate (CID 164686107) is ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)sc(-c2ccccc2)cc1=O.
What is the InChIKey of ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate?
The InChIKey is ZDKXVPZREQFZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-2-23-20(22)18-16(21)13-17(14-9-5-3-6-10-14)24-19(18)15-11-7-4-8-12-15/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate?
ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate is sourced from PubChem (CID 164686107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).