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

C20H23N5O5S — CID 654904

IUPACmethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H23N5O5S/c1-5-10-25-15-16(23(2)20(29)24(3)17(15)27)22-19(25)31-11-14(26)21-13-9-7-6-8-12(13)18(28)30-4/h6-9H,5,10-11H2,1-4H3,(H,21,26)
InChIKeyMFIQGXGVTRRDDM-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.36
Rot. Bonds7

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

methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate (PubChem CID 654904) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
PubChem CID654904
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H23N5O5S/c1-5-10-25-15-16(23(2)20(29)24(3)17(15)27)22-19(25)31-11-14(26)21-13-9-7-6-8-12(13)18(28)30-4/h6-9H,5,10-11H2,1-4H3,(H,21,26)
InChIKeyMFIQGXGVTRRDDM-UHFFFAOYSA-N
XLogP1.36
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 46921523
methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 2488443
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
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-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 3172868
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate (CID 654904) is methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is MFIQGXGVTRRDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-5-10-25-15-16(23(2)20(29)24(3)17(15)27)22-19(25)31-11-14(26)21-13-9-7-6-8-12(13)18(28)30-4/h6-9H,5,10-11H2,1-4H3,(H,21,26).
What are the key properties of methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 445.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 654904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).