11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C23H17N3S — CID 11245567

IUPAC11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1ncnc2c1sc1nc(Cc3ccccc3)c(-c3ccccc3)cc12
InChIInChI=1S/C23H17N3S/c1-15-22-21(25-14-24-15)19-13-18(17-10-6-3-7-11-17)20(26-23(19)27-22)12-16-8-4-2-5-9-16/h2-11,13-14H,12H2,1H3
InChIKeyMUWLICODIDNQKO-UHFFFAOYSA-N
MW367.48 g/mol
LogP5.81
Rot. Bonds3

About 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 11245567) has the molecular formula C23H17N3S and a molecular weight of 367.48 g/mol. Its IUPAC name is 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID11245567
Molecular FormulaC23H17N3S
Molecular Weight367.48 g/mol
Exact Mass367.11
IUPAC Name11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1ncnc2c1sc1nc(Cc3ccccc3)c(-c3ccccc3)cc12
InChIInChI=1S/C23H17N3S/c1-15-22-21(25-14-24-15)19-13-18(17-10-6-3-7-11-17)20(26-23(19)27-22)12-16-8-4-2-5-9-16/h2-11,13-14H,12H2,1H3
InChIKeyMUWLICODIDNQKO-UHFFFAOYSA-N
XLogP5.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 13297345
2-benzyl-5,6,7-trimethoxy-3-phenylquinoline
CID 155930832
1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone
CID 20521593
4-benzyl-6,7-dimethylpteridine
CID 154180418
1-[(4-methylphenyl)methyl]-4-phenylisoquinoline
CID 135030635
4-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 58810662
5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 156739202
2,5-bis(4-benzylphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 166805666
4-benzyl-2,5-diphenyl-1,3-thiazole
CID 46862429
2-benzyl-4-methyl-1,3,5-triazine
CID 76608302
3-benzyl-5-(4-methoxyphenyl)-2-methylpyrazine
CID 70899886
4-methyl-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146539662

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 11245567) is 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1ncnc2c1sc1nc(Cc3ccccc3)c(-c3ccccc3)cc12.
What is the InChIKey of 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is MUWLICODIDNQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3S/c1-15-22-21(25-14-24-15)19-13-18(17-10-6-3-7-11-17)20(26-23(19)27-22)12-16-8-4-2-5-9-16/h2-11,13-14H,12H2,1H3.
What are the key properties of 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 367.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 11245567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).