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

C17H17N5S — CID 53332100

IUPAC11-(3,4-dimethylphenyl)-5-ethylsulfanyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESCCSc1nnc2c3cc(-c4ccc(C)c(C)c4)nn3ccn12
InChIInChI=1S/C17H17N5S/c1-4-23-17-19-18-16-15-10-14(20-22(15)8-7-21(16)17)13-6-5-11(2)12(3)9-13/h5-10H,4H2,1-3H3
InChIKeyXGMXIAMEQYTBPP-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 53332100) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(3,4-dimethylphenyl)-5-ethylsulfanyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
PubChem CID53332100
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name11-(3,4-dimethylphenyl)-5-ethylsulfanyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESCCSc1nnc2c3cc(-c4ccc(C)c(C)c4)nn3ccn12
InChIInChI=1S/C17H17N5S/c1-4-23-17-19-18-16-15-10-14(20-22(15)8-7-21(16)17)13-6-5-11(2)12(3)9-13/h5-10H,4H2,1-3H3
InChIKeyXGMXIAMEQYTBPP-UHFFFAOYSA-N
XLogP3.77
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
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-butan-2-yl-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]acetamide
CID 50786140
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-(2,4-dimethylphenyl)acetamide
CID 50786209
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-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786332
N-(2-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 50786916
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1nnc2c3cc(-c4ccc(C)c(C)c4)nn3ccn12.
What is the InChIKey of 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?
The InChIKey is XGMXIAMEQYTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-4-23-17-19-18-16-15-10-14(20-22(15)8-7-21(16)17)13-6-5-11(2)12(3)9-13/h5-10H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 323.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53332100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).