[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C17H16N4O4S — CID 9101476

IUPAC[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1
InChIInChI=1S/C17H16N4O4S/c1-9-5-10(2)19-17(18-9)26-8-15(23)25-7-14(22)11-3-4-12-13(6-11)21-16(24)20-12/h3-6H,7-8H2,1-2H3,(H2,20,21,24)
InChIKeyBSWHIKTWVIHZMJ-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.78
Rot. Bonds6

About [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 9101476) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID9101476
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1
InChIInChI=1S/C17H16N4O4S/c1-9-5-10(2)19-17(18-9)26-8-15(23)25-7-14(22)11-3-4-12-13(6-11)21-16(24)20-12/h3-6H,7-8H2,1-2H3,(H2,20,21,24)
InChIKeyBSWHIKTWVIHZMJ-UHFFFAOYSA-N
XLogP1.78
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 9111267
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55304079
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methylphenyl)ethanone
CID 55058139
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 9115117
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55374056
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
CID 2198262
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 9101476) is [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is BSWHIKTWVIHZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9-5-10(2)19-17(18-9)26-8-15(23)25-7-14(22)11-3-4-12-13(6-11)21-16(24)20-12/h3-6H,7-8H2,1-2H3,(H2,20,21,24).
What are the key properties of [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 372.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 9101476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).