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

C16H17N3OS2 — CID 804199

IUPAC15-ethylsulfanyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C16H17N3OS2/c1-4-21-15-13-12(17-8-18-15)10-5-9-7-20-16(2,3)6-11(9)19-14(10)22-13/h5,8H,4,6-7H2,1-3H3
InChIKeyGAGLSSGMNWRWPS-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.20
Rot. Bonds2

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

15-ethylsulfanyl-5,5-dimethyl-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 804199) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 15-ethylsulfanyl-5,5-dimethyl-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 Name15-ethylsulfanyl-5,5-dimethyl-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 CID804199
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name15-ethylsulfanyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C16H17N3OS2/c1-4-21-15-13-12(17-8-18-15)10-5-9-7-20-16(2,3)6-11(9)19-14(10)22-13/h5,8H,4,6-7H2,1-3H3
InChIKeyGAGLSSGMNWRWPS-UHFFFAOYSA-N
XLogP4.20
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-ethylsulfanyl-5,5-dimethyl-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 15-ethylsulfanyl-5,5-dimethyl-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 15-ethylsulfanyl-5,5-dimethyl-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 804199) is 15-ethylsulfanyl-5,5-dimethyl-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 15-ethylsulfanyl-5,5-dimethyl-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 15-ethylsulfanyl-5,5-dimethyl-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 CCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 15-ethylsulfanyl-5,5-dimethyl-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 GAGLSSGMNWRWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-4-21-15-13-12(17-8-18-15)10-5-9-7-20-16(2,3)6-11(9)19-14(10)22-13/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 15-ethylsulfanyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
15-ethylsulfanyl-5,5-dimethyl-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 331.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethylsulfanyl-5,5-dimethyl-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 804199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).