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

C13H11ClN2O4S — CID 155562813

IUPAC3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H11ClN2O4S/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(12(17)18)5-8(9)14/h3-6H,1-2H3,(H,17,18)
InChIKeyIQMAUVGHAZQWJJ-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.00
Rot. Bonds5

About 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 155562813) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID155562813
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H11ClN2O4S/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(12(17)18)5-8(9)14/h3-6H,1-2H3,(H,17,18)
InChIKeyIQMAUVGHAZQWJJ-UHFFFAOYSA-N
XLogP3.00
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (CID 155562813) is 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is COc1cc(OC)nc(Sc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is IQMAUVGHAZQWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(12(17)18)5-8(9)14/h3-6H,1-2H3,(H,17,18).
What are the key properties of 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 326.76 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 155562813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).