5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

C15H15N3OS2 — CID 743221

IUPAC5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C15H15N3OS2/c1-15(2)5-10-8(6-19-15)4-9-11-12(21-13(9)18-10)14(20-3)17-7-16-11/h4,7H,5-6H2,1-3H3
InChIKeyWWJKFKIQEVDEQU-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.81
Rot. Bonds1

About 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 743221) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

Compound Name5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
PubChem CID743221
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C15H15N3OS2/c1-15(2)5-10-8(6-19-15)4-9-11-12(21-13(9)18-10)14(20-3)17-7-16-11/h4,7H,5-6H2,1-3H3
InChIKeyWWJKFKIQEVDEQU-UHFFFAOYSA-N
XLogP3.81
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The IUPAC name of 5,5-dimethyl-15-methylsulfanyl-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 743221) is 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.
What is the SMILES notation for 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The canonical SMILES for 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The InChIKey is WWJKFKIQEVDEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-15(2)5-10-8(6-19-15)4-9-11-12(21-13(9)18-10)14(20-3)17-7-16-11/h4,7H,5-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 317.44 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-15-methylsulfanyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 743221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).