2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C17H19N5O3S — CID 23829410

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C17H19N5O3S/c1-9-6-5-7-11(10(9)2)18-12(23)8-26-16-19-13-14(20-16)21(3)17(25)22(4)15(13)24/h5-7H,8H2,1-4H3,(H,18,23)(H,19,20)
InChIKeyCRSGZFRXEMJQGK-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.31
Rot. Bonds4

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 23829410) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID23829410
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C17H19N5O3S/c1-9-6-5-7-11(10(9)2)18-12(23)8-26-16-19-13-14(20-16)21(3)17(25)22(4)15(13)24/h5-7H,8H2,1-4H3,(H,18,23)(H,19,20)
InChIKeyCRSGZFRXEMJQGK-UHFFFAOYSA-N
XLogP1.31
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 23829410) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1C.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is CRSGZFRXEMJQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-9-6-5-7-11(10(9)2)18-12(23)8-26-16-19-13-14(20-16)21(3)17(25)22(4)15(13)24/h5-7H,8H2,1-4H3,(H,18,23)(H,19,20).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 373.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 23829410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).