methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate

C22H19N5O4S — CID 135648014

IUPACmethyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1
InChIInChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29)
InChIKeyBYODDSCRDVIWDV-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 135648014) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID135648014
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Namemethyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1
InChIInChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29)
InChIKeyBYODDSCRDVIWDV-UHFFFAOYSA-N
XLogP2.93
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645471
2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944
N-(2-ethylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647904
dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
N-methyl-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 135969774
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135870189
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate (CID 135648014) is methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BYODDSCRDVIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29).
What are the key properties of methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 449.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135648014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).