5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H16N4S — CID 118159609

IUPAC5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2ccc3c(cc(-c4cccs4)n3Cc3ccccc3)n12
InChIInChI=1S/C20H16N4S/c1-14-21-22-20-10-9-16-17(24(14)20)12-18(19-8-5-11-25-19)23(16)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyYXMDMQVBJXVXDT-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.77
Rot. Bonds3

About 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159609) has the molecular formula C20H16N4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159609
Molecular FormulaC20H16N4S
Molecular Weight344.44 g/mol
Exact Mass344.11
IUPAC Name5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2ccc3c(cc(-c4cccs4)n3Cc3ccccc3)n12
InChIInChI=1S/C20H16N4S/c1-14-21-22-20-10-9-16-17(24(14)20)12-18(19-8-5-11-25-19)23(16)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyYXMDMQVBJXVXDT-UHFFFAOYSA-N
XLogP4.77
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene 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 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159609) is 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1nnc2ccc3c(cc(-c4cccs4)n3Cc3ccccc3)n12.
What is the InChIKey of 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is YXMDMQVBJXVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S/c1-14-21-22-20-10-9-16-17(24(14)20)12-18(19-8-5-11-25-19)23(16)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3.
What are the key properties of 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 344.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).