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

C21H25N5O5S — CID 644433

IUPACethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O5S/c1-5-11-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-10-8-7-9-13(14)19(29)31-6-2/h7-10H,5-6,11-12H2,1-4H3,(H,22,27)
InChIKeyPGXXNVYPVGEGOW-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.75
Rot. Bonds8

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

ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate (PubChem CID 644433) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
PubChem CID644433
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O5S/c1-5-11-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-10-8-7-9-13(14)19(29)31-6-2/h7-10H,5-6,11-12H2,1-4H3,(H,22,27)
InChIKeyPGXXNVYPVGEGOW-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate (CID 644433) is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is PGXXNVYPVGEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-5-11-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-10-8-7-9-13(14)19(29)31-6-2/h7-10H,5-6,11-12H2,1-4H3,(H,22,27).
What are the key properties of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
ethyl 2-[[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 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 644433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).