12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene

C20H17N3O2S — CID 10090107

IUPAC12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene
SMILESCOc1cc2c(cc1OC)-c1nc3sc(Cc4ccccc4)nn3c1C2
InChIInChI=1S/C20H17N3O2S/c1-24-16-10-13-9-15-19(14(13)11-17(16)25-2)21-20-23(15)22-18(26-20)8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLRWLQSLNSUCVAW-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.97
Rot. Bonds4

About 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene

12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene (PubChem CID 10090107) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene.

Molecular Properties

Compound Name12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene
PubChem CID10090107
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene
SMILESCOc1cc2c(cc1OC)-c1nc3sc(Cc4ccccc4)nn3c1C2
InChIInChI=1S/C20H17N3O2S/c1-24-16-10-13-9-15-19(14(13)11-17(16)25-2)21-20-23(15)22-18(26-20)8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLRWLQSLNSUCVAW-UHFFFAOYSA-N
XLogP3.97
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
1-benzyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 15587283
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
4-methoxy-13-methyl-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,12,15-hexaene
CID 107646500
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene
CID 107646330
6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197939
2-(2-cyclohexylethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198223
1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 13115653
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene?
The IUPAC name of 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene (CID 10090107) is 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene.
What is the SMILES notation for 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene?
The canonical SMILES for 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene is COc1cc2c(cc1OC)-c1nc3sc(Cc4ccccc4)nn3c1C2.
What is the InChIKey of 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene?
The InChIKey is LRWLQSLNSUCVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-24-16-10-13-9-15-19(14(13)11-17(16)25-2)21-20-23(15)22-18(26-20)8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene?
12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene has a molecular weight of 363.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene is sourced from PubChem (CID 10090107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).