4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C22H17ClN4S — CID 14424037

IUPAC4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H17ClN4S/c1-14-25-26-20-13-24-21(17-9-5-6-10-19(17)23)18-12-16(28-22(18)27(14)20)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
InChIKeyDFQKRDYLGSAOOC-UHFFFAOYSA-N
MW404.93 g/mol
LogP5.23
Rot. Bonds3

About 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14424037) has the molecular formula C22H17ClN4S and a molecular weight of 404.93 g/mol. Its IUPAC name is 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14424037
Molecular FormulaC22H17ClN4S
Molecular Weight404.93 g/mol
Exact Mass404.09
IUPAC Name4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H17ClN4S/c1-14-25-26-20-13-24-21(17-9-5-6-10-19(17)23)18-12-16(28-22(18)27(14)20)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
InChIKeyDFQKRDYLGSAOOC-UHFFFAOYSA-N
XLogP5.23
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14424037) is 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is DFQKRDYLGSAOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4S/c1-14-25-26-20-13-24-21(17-9-5-6-10-19(17)23)18-12-16(28-22(18)27(14)20)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3.
What are the key properties of 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 404.93 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 14424037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).