ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate

C28H24ClNO3S — CID 46210296

IUPACethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)[nH]c(-c2ccc(C)cc2)c(Sc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C28H24ClNO3S/c1-4-33-28(32)23-24(19-9-5-17(2)6-10-19)30-25(20-11-7-18(3)8-12-20)27(26(23)31)34-22-15-13-21(29)14-16-22/h5-16H,4H2,1-3H3,(H,30,31)
InChIKeyHYCKOSLNOJIKTE-UHFFFAOYSA-N
MW490.02 g/mol
LogP7.31
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate

ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 46210296) has the molecular formula C28H24ClNO3S and a molecular weight of 490.02 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID46210296
Molecular FormulaC28H24ClNO3S
Molecular Weight490.02 g/mol
Exact Mass489.12
IUPAC Nameethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)[nH]c(-c2ccc(C)cc2)c(Sc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C28H24ClNO3S/c1-4-33-28(32)23-24(19-9-5-17(2)6-10-19)30-25(20-11-7-18(3)8-12-20)27(26(23)31)34-22-15-13-21(29)14-16-22/h5-16H,4H2,1-3H3,(H,30,31)
InChIKeyHYCKOSLNOJIKTE-UHFFFAOYSA-N
XLogP7.31
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 4-chloro-6-(4-chlorophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 118278384
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
CID 6426572
ethyl 2-(2,4-dichlorophenyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141399849
ethyl 5-acetamido-2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 10873514
ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate (CID 46210296) is ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)[nH]c(-c2ccc(C)cc2)c(Sc2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is HYCKOSLNOJIKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO3S/c1-4-33-28(32)23-24(19-9-5-17(2)6-10-19)30-25(20-11-7-18(3)8-12-20)27(26(23)31)34-22-15-13-21(29)14-16-22/h5-16H,4H2,1-3H3,(H,30,31).
What are the key properties of ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate?
ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 490.02 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 46210296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).