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

C17H19N3O3S — CID 23611290

IUPACethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1cc(C)nc(C)n1
InChIInChI=1S/C17H19N3O3S/c1-4-23-17(22)13-7-5-6-8-14(13)20-15(21)10-24-16-9-11(2)18-12(3)19-16/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyBDPBLNBSWVCVKD-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.00
Rot. Bonds6

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

ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate (PubChem CID 23611290) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
PubChem CID23611290
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nameethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1cc(C)nc(C)n1
InChIInChI=1S/C17H19N3O3S/c1-4-23-17(22)13-7-5-6-8-14(13)20-15(21)10-24-16-9-11(2)18-12(3)19-16/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyBDPBLNBSWVCVKD-UHFFFAOYSA-N
XLogP3.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 135552142
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ethyl 5-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 31903476
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748156
ethyl 2-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 3192182
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 2063087
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate (CID 23611290) is ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1cc(C)nc(C)n1.
What is the InChIKey of ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is BDPBLNBSWVCVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-4-23-17(22)13-7-5-6-8-14(13)20-15(21)10-24-16-9-11(2)18-12(3)19-16/h5-9H,4,10H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 23611290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).