2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide

C21H19N5O3S — CID 1250074

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H19N5O3S/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-15-10-6-7-11-16(15)30-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,23,27)
InChIKeyFOUSSVKRQVGLOJ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.22
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 1250074) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID1250074
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H19N5O3S/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-15-10-6-7-11-16(15)30-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,23,27)
InChIKeyFOUSSVKRQVGLOJ-UHFFFAOYSA-N
XLogP2.22
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 798673
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]acetamide
CID 71805057
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 24655621
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
3-(4-oxoquinazolin-3-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 52546822
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide (CID 1250074) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is FOUSSVKRQVGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-15-10-6-7-11-16(15)30-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,23,27).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 1250074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).