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

C16H17N3O3S — CID 1087819

IUPACmethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-11(2)18-16(17-10)23-9-14(20)19-13-6-4-5-12(8-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyIJVJZKVRQGSFJB-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds5

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

methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1087819) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1087819
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-11(2)18-16(17-10)23-9-14(20)19-13-6-4-5-12(8-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyIJVJZKVRQGSFJB-UHFFFAOYSA-N
XLogP2.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 44889725
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
methyl 3-[[2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 92644572
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433594
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
N-(3-amino-4-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 119420214
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3919820
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 1087819) is methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1.
What is the InChIKey of methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is IJVJZKVRQGSFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-7-11(2)18-16(17-10)23-9-14(20)19-13-6-4-5-12(8-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 331.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1087819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).