3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one

C22H17N3OS — CID 164624223

IUPAC3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one
SMILESCn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3
InChIInChI=1S/C22H17N3OS/c1-24-20-17-12-13-19(15-8-4-2-5-9-15)27-22(17)25(16-10-6-3-7-11-16)21(26)18(20)14-23-24/h2-14,19H,1H3
InChIKeyNBLLSPTWXPJSPW-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.58
Rot. Bonds2

About 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one

3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one (PubChem CID 164624223) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one.

Molecular Properties

Compound Name3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one
PubChem CID164624223
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one
SMILESCn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3
InChIInChI=1S/C22H17N3OS/c1-24-20-17-12-13-19(15-8-4-2-5-9-15)27-22(17)25(16-10-6-3-7-11-16)21(26)18(20)14-23-24/h2-14,19H,1H3
InChIKeyNBLLSPTWXPJSPW-UHFFFAOYSA-N
XLogP4.58
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one 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 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one?
The IUPAC name of 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one (CID 164624223) is 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one.
What is the SMILES notation for 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one?
The canonical SMILES for 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one is Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3.
What is the InChIKey of 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one?
The InChIKey is NBLLSPTWXPJSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-24-20-17-12-13-19(15-8-4-2-5-9-15)27-22(17)25(16-10-6-3-7-11-16)21(26)18(20)14-23-24/h2-14,19H,1H3.
What are the key properties of 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one?
3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one has a molecular weight of 371.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8,11-diphenyl-10-thia-3,4,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,12-tetraen-7-one is sourced from PubChem (CID 164624223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).