4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C19H12ClN3O3S — CID 135667134

IUPAC4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C19H12ClN3O3S/c20-14-7-5-12(6-8-14)16-15(9-21)17(24)23-19(22-16)27-10-11-1-3-13(4-2-11)18(25)26/h1-8H,10H2,(H,25,26)(H,22,23,24)
InChIKeyKHFLEBSFNKNPKB-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.95
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135667134) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135667134
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC Name4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C19H12ClN3O3S/c20-14-7-5-12(6-8-14)16-15(9-21)17(24)23-19(22-16)27-10-11-1-3-13(4-2-11)18(25)26/h1-8H,10H2,(H,25,26)(H,22,23,24)
InChIKeyKHFLEBSFNKNPKB-UHFFFAOYSA-N
XLogP3.95
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.95
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

3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
3-[(5-chloro-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142882
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
2-(6-(4-Chlorophenyl)-5,6-dihydro-4-oxo-4h-1,3-thiazin-2-ylamino)benzoic acid
CID 145997614
4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid
CID 168590135
4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-2-fluorobenzoic acid
CID 168590137
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 135420580
Ethyl 3-({[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135667139
Benzyl 2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}acetate
CID 135667192
S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate
CID 171663355
S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate
CID 171663381
3-chloro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136848662

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 135667134) is 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)O)cc2)[nH]c1=O.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is KHFLEBSFNKNPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-14-7-5-12(6-8-14)16-15(9-21)17(24)23-19(22-16)27-10-11-1-3-13(4-2-11)18(25)26/h1-8H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 397.84 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135667134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).