1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

C13H9N5O3S — CID 714077

IUPAC1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O3S/c19-10(8-1-3-9(4-2-8)18(20)21)5-22-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKeyCRBPODSPLROFQW-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.24
Rot. Bonds5

About 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 714077) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID714077
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O3S/c19-10(8-1-3-9(4-2-8)18(20)21)5-22-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKeyCRBPODSPLROFQW-UHFFFAOYSA-N
XLogP2.24
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Purine, 6-((o-nitrobenzyl)thio)-
CID 95844
1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
CID 685688
1H-Purin-2-amine, 6-[[(2-nitrophenyl)methyl]thio]-
CID 3246141
6-(4-Nitrobenzylthio)-purine
CID 3319578
6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
CID 4302675
N-(2,4-dimethylphenyl)-4-[(9H-purin-6-ylsulfanyl)methyl]benzamide
CID 980156
3-Phenyl-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 656234
Benzamide, 4-nitro-N-purin-6-yl-
CID 5493435
2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
CID 1424245
2-[(6-bromo-3H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1424829
2-[(6-bromo-5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 5522202
1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone
CID 122178650

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 714077) is 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is CRBPODSPLROFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3S/c19-10(8-1-3-9(4-2-8)18(20)21)5-22-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7H,5H2,(H,14,15,16,17).
What are the key properties of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 315.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 714077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).