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

C18H14N2O3S — CID 136923074

IUPAC3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C18H14N2O3S/c21-16-10-15(13-6-2-1-3-7-13)19-18(20-16)24-11-12-5-4-8-14(9-12)17(22)23/h1-10H,11H2,(H,22,23)(H,19,20,21)
InChIKeyVWIWBLGYPPBMNB-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.43
Rot. Bonds5

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

3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136923074) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136923074
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C18H14N2O3S/c21-16-10-15(13-6-2-1-3-7-13)19-18(20-16)24-11-12-5-4-8-14(9-12)17(22)23/h1-10H,11H2,(H,22,23)(H,19,20,21)
InChIKeyVWIWBLGYPPBMNB-UHFFFAOYSA-N
XLogP3.43
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
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-{[(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-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142881
Methyl 3-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135816285
4-({[Anilino(cyanoimino)methyl]sulfanyl}methyl)benzoic acid
CID 5153783

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 136923074) is 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1.
What is the InChIKey of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is VWIWBLGYPPBMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-16-10-15(13-6-2-1-3-7-13)19-18(20-16)24-11-12-5-4-8-14(9-12)17(22)23/h1-10H,11H2,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).