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

C15H15N3O5S — CID 3360464

IUPACethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O5S/c1-2-23-14(22)9-3-5-10(6-4-9)16-13(21)8-24-15-17-11(19)7-12(20)18-15/h3-7H,2,8H2,1H3,(H,16,21)(H2,17,18,19,20)
InChIKeyHEKTYLGIHFDFDH-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.38
Rot. Bonds6

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

ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3360464) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3360464
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Nameethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O5S/c1-2-23-14(22)9-3-5-10(6-4-9)16-13(21)8-24-15-17-11(19)7-12(20)18-15/h3-7H,2,8H2,1H3,(H,16,21)(H2,17,18,19,20)
InChIKeyHEKTYLGIHFDFDH-UHFFFAOYSA-N
XLogP1.38
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(4-ethylphenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 19644003
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
N-[4-(acetylsulfamoyl)phenyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 25037986
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 135449653
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 3360464) is ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is HEKTYLGIHFDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-2-23-14(22)9-3-5-10(6-4-9)16-13(21)8-24-15-17-11(19)7-12(20)18-15/h3-7H,2,8H2,1H3,(H,16,21)(H2,17,18,19,20).
What are the key properties of ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 349.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3360464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).