potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C15H14KN3O3S — CID 44889725

IUPACpotassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1.[K+]
InChIInChI=1S/C15H15N3O3S.K/c1-9-6-10(2)17-15(16-9)22-8-13(19)18-12-5-3-4-11(7-12)14(20)21;/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyHXSNYLKNAANSEU-UHFFFAOYSA-M
MW355.46 g/mol
LogP-1.81
Rot. Bonds5

About potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 44889725) has the molecular formula C15H14KN3O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepotassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID44889725
Molecular FormulaC15H14KN3O3S
Molecular Weight355.46 g/mol
Exact Mass355.04
IUPAC Namepotassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1.[K+]
InChIInChI=1S/C15H15N3O3S.K/c1-9-6-10(2)17-15(16-9)22-8-13(19)18-12-5-3-4-11(7-12)14(20)21;/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyHXSNYLKNAANSEU-UHFFFAOYSA-M
XLogP-1.81
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
3-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2048851
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433594
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3919820
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491
N-(3-amino-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 62305813
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-dibenzofuran-3-yl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 55685179
N-(3-methylphenyl)-2-[(5-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 123185747
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486

Frequently Asked Questions

What is the IUPAC name of potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 44889725) is potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is Cc1cc(C)nc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1.[K+].
What is the InChIKey of potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is HXSNYLKNAANSEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N3O3S.K/c1-9-6-10(2)17-15(16-9)22-8-13(19)18-12-5-3-4-11(7-12)14(20)21;/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21);/q;+1/p-1.
What are the key properties of potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 355.46 g/mol, XLogP of -1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 44889725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).