4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C24H22N4OS — CID 39310732

IUPAC4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1sc2c(c1C)c1nc(Cc3ccccc3)nn1c(=O)n2CCc1ccccc1
InChIInChI=1S/C24H22N4OS/c1-16-17(2)30-23-21(16)22-25-20(15-19-11-7-4-8-12-19)26-28(22)24(29)27(23)14-13-18-9-5-3-6-10-18/h3-12H,13-15H2,1-2H3
InChIKeyZVCFOWMEMWYYAU-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.56
Rot. Bonds5

About 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 39310732) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID39310732
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1sc2c(c1C)c1nc(Cc3ccccc3)nn1c(=O)n2CCc1ccccc1
InChIInChI=1S/C24H22N4OS/c1-16-17(2)30-23-21(16)22-25-20(15-19-11-7-4-8-12-19)26-28(22)24(29)27(23)14-13-18-9-5-3-6-10-18/h3-12H,13-15H2,1-2H3
InChIKeyZVCFOWMEMWYYAU-UHFFFAOYSA-N
XLogP4.56
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 39310732) is 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is Cc1sc2c(c1C)c1nc(Cc3ccccc3)nn1c(=O)n2CCc1ccccc1.
What is the InChIKey of 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is ZVCFOWMEMWYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-16-17(2)30-23-21(16)22-25-20(15-19-11-7-4-8-12-19)26-28(22)24(29)27(23)14-13-18-9-5-3-6-10-18/h3-12H,13-15H2,1-2H3.
What are the key properties of 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 414.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-11,12-dimethyl-8-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 39310732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).