7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H14N4S — CID 12672163

IUPAC7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(Cc2nc3scc(-c4ccccc4)c3c3ncnn23)cc1
InChIInChI=1S/C20H14N4S/c1-3-7-14(8-4-1)11-17-23-20-18(19-21-13-22-24(17)19)16(12-25-20)15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyDWHYYYYZLBSJMK-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.60
Rot. Bonds3

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

7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 12672163) has the molecular formula C20H14N4S and a molecular weight of 342.43 g/mol. Its IUPAC name is 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID12672163
Molecular FormulaC20H14N4S
Molecular Weight342.43 g/mol
Exact Mass342.09
IUPAC Name7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(Cc2nc3scc(-c4ccccc4)c3c3ncnn23)cc1
InChIInChI=1S/C20H14N4S/c1-3-7-14(8-4-1)11-17-23-20-18(19-21-13-22-24(17)19)16(12-25-20)15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyDWHYYYYZLBSJMK-UHFFFAOYSA-N
XLogP4.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 12672163) is 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1ccc(Cc2nc3scc(-c4ccccc4)c3c3ncnn23)cc1.
What is the InChIKey of 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DWHYYYYZLBSJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S/c1-3-7-14(8-4-1)11-17-23-20-18(19-21-13-22-24(17)19)16(12-25-20)15-9-5-2-6-10-15/h1-10,12-13H,11H2.
What are the key properties of 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 342.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 12672163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).