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

C17H19N3O3S — CID 738740

IUPACethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H19N3O3S/c1-4-23-16(22)13-5-7-14(8-6-13)20-15(21)10-24-17-18-11(2)9-12(3)19-17/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyDYOBJNRJKWETSR-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.00
Rot. Bonds6

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

ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 738740) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID738740
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nameethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H19N3O3S/c1-4-23-16(22)13-5-7-14(8-6-13)20-15(21)10-24-17-18-11(2)9-12(3)19-17/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyDYOBJNRJKWETSR-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 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Stk008107
CID 694929
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
Ethyl 4-{[(4,6-dimethylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 970961
Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
Ethyl 4-{[(6-methylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 3342377
4-(5-Allyl-6-methyl-2-methylsulfanyl-pyrimidin-4-ylamino)-benzoic acid
CID 648144
3-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 650951
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
Methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 1087818
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 738740) is ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is DYOBJNRJKWETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-4-23-16(22)13-5-7-14(8-6-13)20-15(21)10-24-17-18-11(2)9-12(3)19-17/h5-9H,4,10H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(4,6-dimethylpyrimidin-2-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 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 738740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).