methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate

C18H19N5O5S — CID 26843127

IUPACmethyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1
InChIInChI=1S/C18H19N5O5S/c1-21-14-13(15(25)23(3)18(27)22(14)2)20-17(21)29-9-12(24)19-11-7-5-10(6-8-11)16(26)28-4/h5-8H,9H2,1-4H3,(H,19,24)
InChIKeyYIIUFOLQNMLPCX-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.49
Rot. Bonds5

About methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate (PubChem CID 26843127) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
PubChem CID26843127
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Namemethyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1
InChIInChI=1S/C18H19N5O5S/c1-21-14-13(15(25)23(3)18(27)22(14)2)20-17(21)29-9-12(24)19-11-7-5-10(6-8-11)16(26)28-4/h5-8H,9H2,1-4H3,(H,19,24)
InChIKeyYIIUFOLQNMLPCX-UHFFFAOYSA-N
XLogP0.49
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-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

N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843128
N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841666
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287643
methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 40998040
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 26844400
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate (CID 26843127) is methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1.
What is the InChIKey of methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is YIIUFOLQNMLPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-21-14-13(15(25)23(3)18(27)22(14)2)20-17(21)29-9-12(24)19-11-7-5-10(6-8-11)16(26)28-4/h5-8H,9H2,1-4H3,(H,19,24).
What are the key properties of methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 417.45 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 26843127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).