ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C16H17N3O4S — CID 135552142

IUPACethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-3-23-15(22)11-6-4-5-7-12(11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)
InChIKeyGSOSAEYHZIFMQJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.99
Rot. Bonds6

About ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135552142) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135552142
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-3-23-15(22)11-6-4-5-7-12(11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)
InChIKeyGSOSAEYHZIFMQJ-UHFFFAOYSA-N
XLogP1.99
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290
2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135996140
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 2063087
N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396
5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135795845
ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 136637111
ethyl 3,4-dimethyl-5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 135470151
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135552142) is ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GSOSAEYHZIFMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-6-4-5-7-12(11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20).
What are the key properties of ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 347.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135552142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).