ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate

C15H11ClN2O3S — CID 176980515

IUPACethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O3S/c1-2-21-15(20)12-11(8-3-5-9(16)6-4-8)10(7-17)14(22)18-13(12)19/h3-6H,2H2,1H3,(H2,18,19,22)
InChIKeyGUUHHHIHTOYZBE-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.82
Rot. Bonds3

About ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate

ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 176980515) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID176980515
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Nameethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O3S/c1-2-21-15(20)12-11(8-3-5-9(16)6-4-8)10(7-17)14(22)18-13(12)19/h3-6H,2H2,1H3,(H2,18,19,22)
InChIKeyGUUHHHIHTOYZBE-UHFFFAOYSA-N
XLogP3.82
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
CID 122377320
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066
ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
CID 177256247
ethyl 3-amino-4-(4-chlorophenyl)-2-cyano-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 144756247
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
CID 57328153
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate (CID 176980515) is ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1c(O)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is GUUHHHIHTOYZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-2-21-15(20)12-11(8-3-5-9(16)6-4-8)10(7-17)14(22)18-13(12)19/h3-6H,2H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 334.78 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 176980515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).