[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate

C20H19NO2S — CID 68657263

IUPAC[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
SMILESCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C20H19NO2S/c1-11-7-9-14(10-8-11)17-18-15-5-4-6-16(15)24-20(18)21-12(2)19(17)23-13(3)22/h7-10H,4-6H2,1-3H3
InChIKeyIVRLLTSPARCCAU-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.99
Rot. Bonds2

About [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate

[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate (PubChem CID 68657263) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
PubChem CID68657263
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
SMILESCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C20H19NO2S/c1-11-7-9-14(10-8-11)17-18-15-5-4-6-16(15)24-20(18)21-12(2)19(17)23-13(3)22/h7-10H,4-6H2,1-3H3
InChIKeyIVRLLTSPARCCAU-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate 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 [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The IUPAC name of [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate (CID 68657263) is [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate.
What is the SMILES notation for [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The canonical SMILES for [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate is CC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3.
What is the InChIKey of [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The InChIKey is IVRLLTSPARCCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-11-7-9-14(10-8-11)17-18-15-5-4-6-16(15)24-20(18)21-12(2)19(17)23-13(3)22/h7-10H,4-6H2,1-3H3.
What are the key properties of [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate has a molecular weight of 337.44 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate is sourced from PubChem (CID 68657263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).