9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

C18H16N2O2S — CID 3071489

IUPAC9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1csc2c1CNC(c1ccc3c(c1)OCO3)c1cccn1-2
InChIInChI=1S/C18H16N2O2S/c1-11-9-23-18-13(11)8-19-17(14-3-2-6-20(14)18)12-4-5-15-16(7-12)22-10-21-15/h2-7,9,17,19H,8,10H2,1H3
InChIKeyLFEJUJZINYKKQE-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.77
Rot. Bonds1

About 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (PubChem CID 3071489) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
PubChem CID3071489
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1csc2c1CNC(c1ccc3c(c1)OCO3)c1cccn1-2
InChIInChI=1S/C18H16N2O2S/c1-11-9-23-18-13(11)8-19-17(14-3-2-6-20(14)18)12-4-5-15-16(7-12)22-10-21-15/h2-7,9,17,19H,8,10H2,1H3
InChIKeyLFEJUJZINYKKQE-UHFFFAOYSA-N
XLogP3.77
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (CID 3071489) is 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is Cc1csc2c1CNC(c1ccc3c(c1)OCO3)c1cccn1-2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The InChIKey is LFEJUJZINYKKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11-9-23-18-13(11)8-19-17(14-3-2-6-20(14)18)12-4-5-15-16(7-12)22-10-21-15/h2-7,9,17,19H,8,10H2,1H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene has a molecular weight of 324.41 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is sourced from PubChem (CID 3071489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).