4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H10N6O3S — CID 38022058

IUPAC4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(-c4ccccc4[N+](=O)[O-])ccc3n2n1
InChIInChI=1S/C15H10N6O3S/c1-25-15-17-14-16-8-9-10(20(14)18-15)6-7-19(13(9)22)11-4-2-3-5-12(11)21(23)24/h2-8H,1H3
InChIKeyWODZPCWVXUCCQW-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.06
Rot. Bonds3

About 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 38022058) has the molecular formula C15H10N6O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID38022058
Molecular FormulaC15H10N6O3S
Molecular Weight354.35 g/mol
Exact Mass354.05
IUPAC Name4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(-c4ccccc4[N+](=O)[O-])ccc3n2n1
InChIInChI=1S/C15H10N6O3S/c1-25-15-17-14-16-8-9-10(20(14)18-15)6-7-19(13(9)22)11-4-2-3-5-12(11)21(23)24/h2-8H,1H3
InChIKeyWODZPCWVXUCCQW-UHFFFAOYSA-N
XLogP2.06
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 38022058) is 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2ncc3c(=O)n(-c4ccccc4[N+](=O)[O-])ccc3n2n1.
What is the InChIKey of 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is WODZPCWVXUCCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O3S/c1-25-15-17-14-16-8-9-10(20(14)18-15)6-7-19(13(9)22)11-4-2-3-5-12(11)21(23)24/h2-8H,1H3.
What are the key properties of 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 354.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 38022058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).