4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine

C18H17ClN4O2S — CID 57149795

IUPAC4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.N#Cc1c(S)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H6ClN3OS.C5H11NO/c14-8-3-1-7(2-4-8)11-9(5-15)12(18)17-13(19)10(11)6-16;1-6-2-4-7-5-3-6/h1-4H,(H2,17,18,19);2-5H2,1H3
InChIKeyZFSWXDMBEWSNOL-UHFFFAOYSA-N
MW388.88 g/mol
LogP2.68
Rot. Bonds1

About 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine

4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine (PubChem CID 57149795) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
PubChem CID57149795
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.N#Cc1c(S)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H6ClN3OS.C5H11NO/c14-8-3-1-7(2-4-8)11-9(5-15)12(18)17-13(19)10(11)6-16;1-6-2-4-7-5-3-6/h1-4H,(H2,17,18,19);2-5H2,1H3
InChIKeyZFSWXDMBEWSNOL-UHFFFAOYSA-N
XLogP2.68
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394698
4-(4-chlorophenyl)-2-oxo-1,5-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 13005069
4-(4-chlorophenyl)-7-hydroxy-2-oxo-1H-quinoline-3-carbonitrile
CID 11369958
4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 70693798
2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
CID 69002370
2,5-dichloro-4-(4-chlorophenyl)-1H-pyrrole-3-carbonitrile
CID 15010180
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
CID 118137970
2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394058
4-(4-chlorophenyl)-2-morpholin-4-yl-6-oxo-4H-thieno[2,3-c]furan-3-carbonitrile
CID 56971354
2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135448837
methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
CID 176980550
4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980246

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The IUPAC name of 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine (CID 57149795) is 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The canonical SMILES for 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine is CN1CCOCC1.N#Cc1c(S)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The InChIKey is ZFSWXDMBEWSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3OS.C5H11NO/c14-8-3-1-7(2-4-8)11-9(5-15)12(18)17-13(19)10(11)6-16;1-6-2-4-7-5-3-6/h1-4H,(H2,17,18,19);2-5H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine has a molecular weight of 388.88 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine is sourced from PubChem (CID 57149795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).