ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate

C17H19N3O4S — CID 7748156

IUPACethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(SC)nc(C)cc1=O
InChIInChI=1S/C17H19N3O4S/c1-4-24-16(23)12-7-5-6-8-13(12)19-14(21)10-20-15(22)9-11(2)18-17(20)25-3/h5-9H,4,10H2,1-3H3,(H,19,21)
InChIKeyNIQGKUVSTUZDEU-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.09
Rot. Bonds6

About ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate

ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate (PubChem CID 7748156) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
PubChem CID7748156
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(SC)nc(C)cc1=O
InChIInChI=1S/C17H19N3O4S/c1-4-24-16(23)12-7-5-6-8-13(12)19-14(21)10-20-15(22)9-11(2)18-17(20)25-3/h5-9H,4,10H2,1-3H3,(H,19,21)
InChIKeyNIQGKUVSTUZDEU-UHFFFAOYSA-N
XLogP2.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]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

ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
propyl 4-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748146
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940917
methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748375
ethyl 2-[[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 39768507
ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate
CID 45031679
2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)-N-(2-ethylphenyl)acetamide
CID 53201648
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 4055331
2-(2,4-dimethyl-6-oxopyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
CID 7748871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate (CID 7748156) is ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1c(SC)nc(C)cc1=O.
What is the InChIKey of ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
The InChIKey is NIQGKUVSTUZDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-24-16(23)12-7-5-6-8-13(12)19-14(21)10-20-15(22)9-11(2)18-17(20)25-3/h5-9H,4,10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7748156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).