4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C14H9N7O3S — CID 66498962

IUPAC4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2nnc3c(=O)n(-c4cccc([N+](=O)[O-])c4)ccc3n2n1
InChIInChI=1S/C14H9N7O3S/c1-25-14-15-13-17-16-11-10(20(13)18-14)5-6-19(12(11)22)8-3-2-4-9(7-8)21(23)24/h2-7H,1H3
InChIKeyVFFJBZWPCDKLQN-UHFFFAOYSA-N
MW355.34 g/mol
LogP1.45
Rot. Bonds3

About 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66498962) has the molecular formula C14H9N7O3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66498962
Molecular FormulaC14H9N7O3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2nnc3c(=O)n(-c4cccc([N+](=O)[O-])c4)ccc3n2n1
InChIInChI=1S/C14H9N7O3S/c1-25-14-15-13-17-16-11-10(20(13)18-14)5-6-19(12(11)22)8-3-2-4-9(7-8)21(23)24/h2-7H,1H3
InChIKeyVFFJBZWPCDKLQN-UHFFFAOYSA-N
XLogP1.45
TPSA121.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
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'}

Analyze 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66499017
11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56919904
11-(3-methoxyphenyl)-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496344
4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66498842
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
11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66498965
4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864294
1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
CID 90395572
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469409
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
4-ethyl-11-(2-hydroxyphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56921510

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66498962) is 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2nnc3c(=O)n(-c4cccc([N+](=O)[O-])c4)ccc3n2n1.
What is the InChIKey of 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is VFFJBZWPCDKLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O3S/c1-25-14-15-13-17-16-11-10(20(13)18-14)5-6-19(12(11)22)8-3-2-4-9(7-8)21(23)24/h2-7H,1H3.
What are the key properties of 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 355.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66498962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).