3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid

C17H14N4O3S2 — CID 167248758

IUPAC3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid
SMILESCSc1nccc(-c2cc(C(=O)O)cc(-c3ccnc(S(C)=O)n3)c2)n1
InChIInChI=1S/C17H14N4O3S2/c1-25-16-18-5-3-13(20-16)10-7-11(9-12(8-10)15(22)23)14-4-6-19-17(21-14)26(2)24/h3-9H,1-2H3,(H,22,23)
InChIKeyZBOGINHWIWPEBQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.76
Rot. Bonds5

About 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid

3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid (PubChem CID 167248758) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid
PubChem CID167248758
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid
SMILESCSc1nccc(-c2cc(C(=O)O)cc(-c3ccnc(S(C)=O)n3)c2)n1
InChIInChI=1S/C17H14N4O3S2/c1-25-16-18-5-3-13(20-16)10-7-11(9-12(8-10)15(22)23)14-4-6-19-17(21-14)26(2)24/h3-9H,1-2H3,(H,22,23)
InChIKeyZBOGINHWIWPEBQ-UHFFFAOYSA-N
XLogP2.76
TPSA105.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine
CID 126482383
N-(1-methoxypropan-2-yl)-4-(2-methylsulfinylpyrimidin-4-yl)pyridin-2-amine
CID 58808796
3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 66799915
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole
CID 42609102
(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid
CID 175045366
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylsulfanylpyrimidine
CID 71628469
(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 160766811
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
4-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-2-methylsulfinylpyrimidine
CID 69243247
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid?
The IUPAC name of 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid (CID 167248758) is 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid?
The canonical SMILES for 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid is CSc1nccc(-c2cc(C(=O)O)cc(-c3ccnc(S(C)=O)n3)c2)n1.
What is the InChIKey of 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid?
The InChIKey is ZBOGINHWIWPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-25-16-18-5-3-13(20-16)10-7-11(9-12(8-10)15(22)23)14-4-6-19-17(21-14)26(2)24/h3-9H,1-2H3,(H,22,23).
What are the key properties of 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid?
3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid has a molecular weight of 386.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 167248758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).