2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide

C21H28N5O3S+ — CID 78304276

IUPAC2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
SMILESCCCCCC[N+]1=C(SCC(=O)Nc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H27N5O3S/c1-4-5-6-10-13-26-17-18(24(2)21(29)25(3)19(17)28)23-20(26)30-14-16(27)22-15-11-8-7-9-12-15/h7-9,11-12,17H,4-6,10,13-14H2,1-3H3/p+1
InChIKeyBYTHKQCQGVYKEA-UHFFFAOYSA-O
MW430.55 g/mol
LogP2.61
Rot. Bonds8

About 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide

2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide (PubChem CID 78304276) has the molecular formula C21H28N5O3S+ and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
PubChem CID78304276
Molecular FormulaC21H28N5O3S+
Molecular Weight430.55 g/mol
Exact Mass430.19
IUPAC Name2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
SMILESCCCCCC[N+]1=C(SCC(=O)Nc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H27N5O3S/c1-4-5-6-10-13-26-17-18(24(2)21(29)25(3)19(17)28)23-20(26)30-14-16(27)22-15-11-8-7-9-12-15/h7-9,11-12,17H,4-6,10,13-14H2,1-3H3/p+1
InChIKeyBYTHKQCQGVYKEA-UHFFFAOYSA-O
XLogP2.61
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
CID 78214042
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
CID 146551973
N-(4-fluorophenyl)-2-(1-octyl-4,6-dioxopyrimidin-2-yl)sulfanylacetamide
CID 42884075
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-phenylacetamide
CID 9456919
2-(4-hydroxy-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135431911
5-oxo-N-phenylheptadecanamide
CID 3308902

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide (CID 78304276) is 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide is CCCCCC[N+]1=C(SCC(=O)Nc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is BYTHKQCQGVYKEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O3S/c1-4-5-6-10-13-26-17-18(24(2)21(29)25(3)19(17)28)23-20(26)30-14-16(27)22-15-11-8-7-9-12-15/h7-9,11-12,17H,4-6,10,13-14H2,1-3H3/p+1.
What are the key properties of 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide?
2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 430.55 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 78304276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).