methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate

C16H16N2O4S — CID 694598

IUPACmethyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O
InChIInChI=1S/C16H16N2O4S/c1-9-6-10(2)18-16(17-9)23-8-14(20)11-4-5-13(19)12(7-11)15(21)22-3/h4-7,19H,8H2,1-3H3
InChIKeyOPXMZNSFIUHMNP-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.56
Rot. Bonds5

About methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate

methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate (PubChem CID 694598) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate
PubChem CID694598
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O
InChIInChI=1S/C16H16N2O4S/c1-9-6-10(2)18-16(17-9)23-8-14(20)11-4-5-13(19)12(7-11)15(21)22-3/h4-7,19H,8H2,1-3H3
InChIKeyOPXMZNSFIUHMNP-UHFFFAOYSA-N
XLogP2.56
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate (CID 694598) is methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate is COC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O.
What is the InChIKey of methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate?
The InChIKey is OPXMZNSFIUHMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9-6-10(2)18-16(17-9)23-8-14(20)11-4-5-13(19)12(7-11)15(21)22-3/h4-7,19H,8H2,1-3H3.
What are the key properties of methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate?
methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate has a molecular weight of 332.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-hydroxybenzoate is sourced from PubChem (CID 694598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).