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

C17H14N4O2S — CID 21442718

IUPAC4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
SMILESCc1sc2c(c1C)C(c1ccccc1)=NCc1nc(C(=O)O)nn1-2
InChIInChI=1S/C17H14N4O2S/c1-9-10(2)24-16-13(9)14(11-6-4-3-5-7-11)18-8-12-19-15(17(22)23)20-21(12)16/h3-7H,8H2,1-2H3,(H,22,23)
InChIKeyGWAYLVAIBGLULL-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.99
Rot. Bonds2

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

4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid (PubChem CID 21442718) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
PubChem CID21442718
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid
SMILESCc1sc2c(c1C)C(c1ccccc1)=NCc1nc(C(=O)O)nn1-2
InChIInChI=1S/C17H14N4O2S/c1-9-10(2)24-16-13(9)14(11-6-4-3-5-7-11)18-8-12-19-15(17(22)23)20-21(12)16/h3-7H,8H2,1-2H3,(H,22,23)
InChIKeyGWAYLVAIBGLULL-UHFFFAOYSA-N
XLogP2.99
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
The IUPAC name of 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid (CID 21442718) is 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[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-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid is Cc1sc2c(c1C)C(c1ccccc1)=NCc1nc(C(=O)O)nn1-2.
What is the InChIKey of 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
The InChIKey is GWAYLVAIBGLULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-9-10(2)24-16-13(9)14(11-6-4-3-5-7-11)18-8-12-19-15(17(22)23)20-21(12)16/h3-7H,8H2,1-2H3,(H,22,23).
What are the key properties of 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid?
4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-7-phenyl-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxylic acid is sourced from PubChem (CID 21442718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).