5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid

C14H14N2O3S — CID 114574184

IUPAC5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
SMILESCCc1nc(Sc2ccc(C)c(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-3-11-15-12(17)7-13(16-11)20-9-5-4-8(2)10(6-9)14(18)19/h4-7H,3H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyOAIMZZYPGMQMNC-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.49
Rot. Bonds4

About 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid

5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid (PubChem CID 114574184) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
PubChem CID114574184
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
SMILESCCc1nc(Sc2ccc(C)c(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-3-11-15-12(17)7-13(16-11)20-9-5-4-8(2)10(6-9)14(18)19/h4-7H,3H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyOAIMZZYPGMQMNC-UHFFFAOYSA-N
XLogP2.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574093
4-(2,3-difluoro-4-methylphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136986671
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
CID 136989647
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585533
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136958542
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
CID 113371772
4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one
CID 114578951
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
CID 114574123
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid (CID 114574184) is 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid is CCc1nc(Sc2ccc(C)c(C(=O)O)c2)cc(=O)[nH]1.
What is the InChIKey of 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid?
The InChIKey is OAIMZZYPGMQMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-11-15-12(17)7-13(16-11)20-9-5-4-8(2)10(6-9)14(18)19/h4-7H,3H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid?
5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 114574184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).