4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid

C17H14N4O3S — CID 86734656

IUPAC4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
SMILESCc1sc2c(c1C)C(c1ccccc1)=[N+]([O-])Cc1nc(C(=O)O)nn1-2
InChIInChI=1S/C17H14N4O3S/c1-9-10(2)25-16-13(9)14(11-6-4-3-5-7-11)20(24)8-12-18-15(17(22)23)19-21(12)16/h3-7H,8H2,1-2H3,(H,22,23)
InChIKeyWMSRFCZEAQGCTM-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.51
Rot. Bonds2

About 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid

4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid (PubChem CID 86734656) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
PubChem CID86734656
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
SMILESCc1sc2c(c1C)C(c1ccccc1)=[N+]([O-])Cc1nc(C(=O)O)nn1-2
InChIInChI=1S/C17H14N4O3S/c1-9-10(2)25-16-13(9)14(11-6-4-3-5-7-11)20(24)8-12-18-15(17(22)23)19-21(12)16/h3-7H,8H2,1-2H3,(H,22,23)
InChIKeyWMSRFCZEAQGCTM-UHFFFAOYSA-N
XLogP2.51
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
The IUPAC name of 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid (CID 86734656) is 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid is Cc1sc2c(c1C)C(c1ccccc1)=[N+]([O-])Cc1nc(C(=O)O)nn1-2.
What is the InChIKey of 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
The InChIKey is WMSRFCZEAQGCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-9-10(2)25-16-13(9)14(11-6-4-3-5-7-11)20(24)8-12-18-15(17(22)23)19-21(12)16/h3-7H,8H2,1-2H3,(H,22,23).
What are the key properties of 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-8-oxido-7-phenyl-3-thia-1,11,13-triaza-8-azoniatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid is sourced from PubChem (CID 86734656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).