ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate

C14H10N6O6S — CID 3938430

IUPACethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O6S/c1-2-26-14(21)7-3-8(19(22)23)11(9(4-7)20(24)25)27-13-10-12(16-5-15-10)17-6-18-13/h3-6H,2H2,1H3,(H,15,16,17,18)
InChIKeyWTXYVXWWBVDERD-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.50
Rot. Bonds6

About ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate

ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate (PubChem CID 3938430) has the molecular formula C14H10N6O6S and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
PubChem CID3938430
Molecular FormulaC14H10N6O6S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Nameethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O6S/c1-2-26-14(21)7-3-8(19(22)23)11(9(4-7)20(24)25)27-13-10-12(16-5-15-10)17-6-18-13/h3-6H,2H2,1H3,(H,15,16,17,18)
InChIKeyWTXYVXWWBVDERD-UHFFFAOYSA-N
XLogP2.50
TPSA167.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 726085
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
CID 63835316
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine
CID 80925091
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 62253596

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The IUPAC name of ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate (CID 3938430) is ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate.
What is the SMILES notation for ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The canonical SMILES for ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is CCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The InChIKey is WTXYVXWWBVDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O6S/c1-2-26-14(21)7-3-8(19(22)23)11(9(4-7)20(24)25)27-13-10-12(16-5-15-10)17-6-18-13/h3-6H,2H2,1H3,(H,15,16,17,18).
What are the key properties of ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate?
ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate has a molecular weight of 390.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate is sourced from PubChem (CID 3938430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).