3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C19H13N3O3S — CID 135781005

IUPAC3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C19H13N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25)(H,21,22,23)
InChIKeyJBDVEYSPMQRWAN-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.30
Rot. Bonds5

About 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135781005) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135781005
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C19H13N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25)(H,21,22,23)
InChIKeyJBDVEYSPMQRWAN-UHFFFAOYSA-N
XLogP3.30
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.30
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-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
3-[(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142880
3-[(5-chloro-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142882
3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142908
3-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142914
3-[(5-cyano-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142911
Ethyl 3-({[5-cyano-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135552477
4-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 135667134
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923075
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
Methyl 3-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135816285

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 135781005) is 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O.
What is the InChIKey of 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JBDVEYSPMQRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25)(H,21,22,23).
What are the key properties of 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 363.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135781005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).