11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

C23H21N5OS — CID 53332111

IUPAC11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESCOc1ccc(CSc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)cc1
InChIInChI=1S/C23H21N5OS/c1-15-4-7-18(12-16(15)2)20-13-21-22-24-25-23(27(22)10-11-28(21)26-20)30-14-17-5-8-19(29-3)9-6-17/h4-13H,14H2,1-3H3
InChIKeyMLHPWJWYNGTKIZ-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.96
Rot. Bonds5

About 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 53332111) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

Compound Name11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
PubChem CID53332111
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESCOc1ccc(CSc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)cc1
InChIInChI=1S/C23H21N5OS/c1-15-4-7-18(12-16(15)2)20-13-21-22-24-25-23(27(22)10-11-28(21)26-20)30-14-17-5-8-19(29-3)9-6-17/h4-13H,14H2,1-3H3
InChIKeyMLHPWJWYNGTKIZ-UHFFFAOYSA-N
XLogP4.96
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene with MolForge

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Related Compounds

11-(3,4-dimethylphenyl)-5-ethylsulfanyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332100
11-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332137
N-(3,5-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499648
N-cyclohexyl-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786369
N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786190
N-(4-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 45499595
N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499672
N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499663
N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786234
11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332160
N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50787163
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 50786187

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The IUPAC name of 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (CID 53332111) is 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.
What is the SMILES notation for 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The canonical SMILES for 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is COc1ccc(CSc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)cc1.
What is the InChIKey of 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The InChIKey is MLHPWJWYNGTKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-4-7-18(12-16(15)2)20-13-21-22-24-25-23(27(22)10-11-28(21)26-20)30-14-17-5-8-19(29-3)9-6-17/h4-13H,14H2,1-3H3.
What are the key properties of 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 415.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 53332111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).