6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C10H7N3OS — CID 2823821

IUPAC6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncnc2c1sc1ncccc12
InChIInChI=1S/C10H7N3OS/c1-14-9-8-7(12-5-13-9)6-3-2-4-11-10(6)15-8/h2-5H,1H3
InChIKeyZSEQQUAQCYVTCL-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.25
Rot. Bonds1

About 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 2823821) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID2823821
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncnc2c1sc1ncccc12
InChIInChI=1S/C10H7N3OS/c1-14-9-8-7(12-5-13-9)6-3-2-4-11-10(6)15-8/h2-5H,1H3
InChIKeyZSEQQUAQCYVTCL-UHFFFAOYSA-N
XLogP2.25
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 2823821) is 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ncnc2c1sc1ncccc12.
What is the InChIKey of 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ZSEQQUAQCYVTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c1-14-9-8-7(12-5-13-9)6-3-2-4-11-10(6)15-8/h2-5H,1H3.
What are the key properties of 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 217.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 2823821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).