8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene

C18H16N6S — CID 21226854

IUPAC8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
SMILESCCSc1nnc2n1nc1n(Cc3ccccc3)c3ccccc3n12
InChIInChI=1S/C18H16N6S/c1-2-25-18-20-19-16-23-15-11-7-6-10-14(15)22(17(23)21-24(16)18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyNDRZJDCUZZRLIE-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.49
Rot. Bonds4

About 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene

8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene (PubChem CID 21226854) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene.

Molecular Properties

Compound Name8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
PubChem CID21226854
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
SMILESCCSc1nnc2n1nc1n(Cc3ccccc3)c3ccccc3n12
InChIInChI=1S/C18H16N6S/c1-2-25-18-20-19-16-23-15-11-7-6-10-14(15)22(17(23)21-24(16)18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyNDRZJDCUZZRLIE-UHFFFAOYSA-N
XLogP3.49
TPSA52.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene with MolForge

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Related Compounds

12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
CID 21226849
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
N-cyclopentyl-2-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]acetamide
CID 2772861
1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol
CID 21226885
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1457647
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 1457718
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773107
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
N-[(4-benzylimidazo[1,2-a]benzimidazol-2-yl)methyl]-N-ethylethanamine;dihydrochloride
CID 19040897
10-benzyl-3-methyl-[1,3,5]triazino[1,2-a]benzimidazole-2,4-dione
CID 44631621
N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226373
4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine
CID 2772773

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The IUPAC name of 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene (CID 21226854) is 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene.
What is the SMILES notation for 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The canonical SMILES for 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene is CCSc1nnc2n1nc1n(Cc3ccccc3)c3ccccc3n12.
What is the InChIKey of 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The InChIKey is NDRZJDCUZZRLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c1-2-25-18-20-19-16-23-15-11-7-6-10-14(15)22(17(23)21-24(16)18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene has a molecular weight of 348.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene is sourced from PubChem (CID 21226854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).