2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

C26H22Cl2N4O8S2 — CID 69231966

IUPAC2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
InChIInChI=1S/2C13H11ClN2O4S/c2*1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h2*3-6H,1-2H3,(H,17,18)
InChIKeyBLCRFNONNRAGFR-UHFFFAOYSA-N
MW653.52 g/mol
LogP5.99
Rot. Bonds10

About 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 69231966) has the molecular formula C26H22Cl2N4O8S2 and a molecular weight of 653.52 g/mol. Its IUPAC name is 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID69231966
Molecular FormulaC26H22Cl2N4O8S2
Molecular Weight653.52 g/mol
Exact Mass652.03
IUPAC Name2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
InChIInChI=1S/2C13H11ClN2O4S/c2*1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h2*3-6H,1-2H3,(H,17,18)
InChIKeyBLCRFNONNRAGFR-UHFFFAOYSA-N
XLogP5.99
TPSA163.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.52
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

Pyrithiobac sodium
CID 23682187
Pyrithiobac
CID 91781
2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid
CID 2736221
2-Chloro-6-((4,6-dimethoxypyrimidin-2-yl)sulfinyl)benzoic acid
CID 76309359
2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-6-methylsulfanylbenzoic acid
CID 76313071
2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-6-ethylsulfanylbenzoic acid
CID 76320280
5-Chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
3-Chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 155562813
[Dimethoxyphosphoryl-(4-fluorophenyl)methyl] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 141528239
2-Chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid
CID 150434082
[(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 155591410
[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 155591411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (CID 69231966) is 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.
What is the InChIKey of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is BLCRFNONNRAGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11ClN2O4S/c2*1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h2*3-6H,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 653.52 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 69231966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).