N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C19H13ClN4O2S — CID 135552446

IUPACN-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C19H13ClN4O2S/c20-14-8-4-5-9-15(14)22-16(25)11-27-19-23-17(12-6-2-1-3-7-12)13(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26)
InChIKeyWFLCBTHTGMNAPF-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.69
Rot. Bonds5

About N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135552446) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135552446
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC NameN-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C19H13ClN4O2S/c20-14-8-4-5-9-15(14)22-16(25)11-27-19-23-17(12-6-2-1-3-7-12)13(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26)
InChIKeyWFLCBTHTGMNAPF-UHFFFAOYSA-N
XLogP3.69
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 177377043
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 155811035
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667159
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 30052776
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135469379

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135552446) is N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)[nH]c1=O.
What is the InChIKey of N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WFLCBTHTGMNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c20-14-8-4-5-9-15(14)22-16(25)11-27-19-23-17(12-6-2-1-3-7-12)13(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 396.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135552446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).