N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide

C15H15N5O3S — CID 118724564

IUPACN-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ncncc3[nH]2)cc1OC
InChIInChI=1S/C15H15N5O3S/c1-22-11-4-3-9(5-12(11)23-2)18-13(21)7-24-15-19-10-6-16-8-17-14(10)20-15/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,19,20)
InChIKeyHMQXROGMLNLODZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.10
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide

N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide (PubChem CID 118724564) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide
PubChem CID118724564
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ncncc3[nH]2)cc1OC
InChIInChI=1S/C15H15N5O3S/c1-22-11-4-3-9(5-12(11)23-2)18-13(21)7-24-15-19-10-6-16-8-17-14(10)20-15/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,19,20)
InChIKeyHMQXROGMLNLODZ-UHFFFAOYSA-N
XLogP2.10
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide (CID 118724564) is N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide is COc1ccc(NC(=O)CSc2nc3ncncc3[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide?
The InChIKey is HMQXROGMLNLODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-22-11-4-3-9(5-12(11)23-2)18-13(21)7-24-15-19-10-6-16-8-17-14(10)20-15/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,19,20).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide has a molecular weight of 345.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(7H-purin-8-ylsulfanyl)acetamide is sourced from PubChem (CID 118724564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).