methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C15H15N3O3S — CID 901165

IUPACmethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1
InChIInChI=1S/C15H15N3O3S/c1-10-7-8-16-15(17-10)22-9-13(19)18-12-6-4-3-5-11(12)14(20)21-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyRSGWQKWEPHTSOP-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 901165) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID901165
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1
InChIInChI=1S/C15H15N3O3S/c1-10-7-8-16-15(17-10)22-9-13(19)18-12-6-4-3-5-11(12)14(20)21-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyRSGWQKWEPHTSOP-UHFFFAOYSA-N
XLogP2.30
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 863146
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
N-methyl-3-[2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 131922657
methyl 5-ethyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6467619
methyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
CID 3214198
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
CID 4070363
N-(2,5-diethoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 863167
methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 60722815
N-propan-2-yl-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 36991749
N-(2-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 901165) is methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1.
What is the InChIKey of methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is RSGWQKWEPHTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-7-8-16-15(17-10)22-9-13(19)18-12-6-4-3-5-11(12)14(20)21-2/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 317.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).