ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate

C21H18O3S2 — CID 164686108

IUPACethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(SC)cc2)cc1=O
InChIInChI=1S/C21H18O3S2/c1-3-24-21(23)19-17(22)13-18(14-9-11-16(25-2)12-10-14)26-20(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyINFHWKBSVLRFRU-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.34
Rot. Bonds5

About ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate

ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate (PubChem CID 164686108) has the molecular formula C21H18O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
PubChem CID164686108
Molecular FormulaC21H18O3S2
Molecular Weight382.51 g/mol
Exact Mass382.07
IUPAC Nameethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(SC)cc2)cc1=O
InChIInChI=1S/C21H18O3S2/c1-3-24-21(23)19-17(22)13-18(14-9-11-16(25-2)12-10-14)26-20(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyINFHWKBSVLRFRU-UHFFFAOYSA-N
XLogP5.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
CID 144508779
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
ethyl 2-(4-methylsulfanylphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 166154754
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 5-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 116526123
ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
CID 102140906
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376
ethyl 2-methyl-6-phenylbenzoate
CID 86249615

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The IUPAC name of ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate (CID 164686108) is ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(SC)cc2)cc1=O.
What is the InChIKey of ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The InChIKey is INFHWKBSVLRFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S2/c1-3-24-21(23)19-17(22)13-18(14-9-11-16(25-2)12-10-14)26-20(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate is sourced from PubChem (CID 164686108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).