4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene

C13H9NS — CID 134194928

IUPAC4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene
SMILESCc1nc2c(s1)=CC=C=c1ccccc1=2
InChIInChI=1S/C13H9NS/c1-9-14-13-11-7-3-2-5-10(11)6-4-8-12(13)15-9/h2-5,7-8H,1H3
InChIKeyZYULVOZCIUFILQ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.47
Rot. Bonds

About 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene

4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene (PubChem CID 134194928) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene.

Molecular Properties

Compound Name4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene
PubChem CID134194928
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene
SMILESCc1nc2c(s1)=CC=C=c1ccccc1=2
InChIInChI=1S/C13H9NS/c1-9-14-13-11-7-3-2-5-10(11)6-4-8-12(13)15-9/h2-5,7-8H,1H3
InChIKeyZYULVOZCIUFILQ-UHFFFAOYSA-N
XLogP1.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene?
The IUPAC name of 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene (CID 134194928) is 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene.
What is the SMILES notation for 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene?
The canonical SMILES for 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene is Cc1nc2c(s1)=CC=C=c1ccccc1=2.
What is the InChIKey of 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene?
The InChIKey is ZYULVOZCIUFILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c1-9-14-13-11-7-3-2-5-10(11)6-4-8-12(13)15-9/h2-5,7-8H,1H3.
What are the key properties of 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene?
4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene has a molecular weight of 211.29 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,9,11,13-heptaene is sourced from PubChem (CID 134194928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).