2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid

C13H12N2O3S2 — CID 136695147

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(Sc2nc(C)cc(=O)[nH]2)c1C(=O)O
InChIInChI=1S/C13H12N2O3S2/c1-7-6-10(16)15-13(14-7)20-9-5-3-4-8(19-2)11(9)12(17)18/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeySXFDHWGOSRMMSL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.65
Rot. Bonds4

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid (PubChem CID 136695147) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
PubChem CID136695147
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(Sc2nc(C)cc(=O)[nH]2)c1C(=O)O
InChIInChI=1S/C13H12N2O3S2/c1-7-6-10(16)15-13(14-7)20-9-5-3-4-8(19-2)11(9)12(17)18/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeySXFDHWGOSRMMSL-UHFFFAOYSA-N
XLogP2.65
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 136931735
2-(6-fluoro-2-methylquinolin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 139237306
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886230
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
CID 177386993
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
4-(2-fluorophenyl)sulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053322
5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
CID 135933580
2-(5-acetylfuran-2-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136907981
4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 135928288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid (CID 136695147) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid is CSc1cccc(Sc2nc(C)cc(=O)[nH]2)c1C(=O)O.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid?
The InChIKey is SXFDHWGOSRMMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-7-6-10(16)15-13(14-7)20-9-5-3-4-8(19-2)11(9)12(17)18/h3-6H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 136695147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).