methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate

C24H23N5O5S — CID 1266772

IUPACmethyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N5O5S/c1-27-20-19(21(31)28(2)24(27)33)29(13-15-7-5-4-6-8-15)23(26-20)35-14-18(30)25-17-11-9-16(10-12-17)22(32)34-3/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyDHASLMFNALCURF-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.00
Rot. Bonds7

About methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1266772) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
PubChem CID1266772
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Namemethyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N5O5S/c1-27-20-19(21(31)28(2)24(27)33)29(13-15-7-5-4-6-8-15)23(26-20)35-14-18(30)25-17-11-9-16(10-12-17)22(32)34-3/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyDHASLMFNALCURF-UHFFFAOYSA-N
XLogP2.00
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate (CID 1266772) is methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is DHASLMFNALCURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-27-20-19(21(31)28(2)24(27)33)29(13-15-7-5-4-6-8-15)23(26-20)35-14-18(30)25-17-11-9-16(10-12-17)22(32)34-3/h4-12H,13-14H2,1-3H3,(H,25,30).
What are the key properties of methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 493.55 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1266772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).