ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate

C21H25N5O5S — CID 1138417

IUPACethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O5S/c1-5-10-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-9-7-8-13(11-14)19(29)31-6-2/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,27)
InChIKeyIZTTWFPVAUJDPU-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.75
Rot. Bonds8

About ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate

ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1138417) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
PubChem CID1138417
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Nameethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O5S/c1-5-10-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-9-7-8-13(11-14)19(29)31-6-2/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,27)
InChIKeyIZTTWFPVAUJDPU-UHFFFAOYSA-N
XLogP1.75
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 3172866

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate (CID 1138417) is ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is IZTTWFPVAUJDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-5-10-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-9-7-8-13(11-14)19(29)31-6-2/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,27).
What are the key properties of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 459.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1138417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).