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

C17H14N2O2S — CID 3077907

IUPAC9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
SMILESc1cc2n(c1)-c1ccsc1CNC2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O2S/c1-2-13-17(11-3-4-14-15(8-11)21-10-20-14)18-9-16-12(5-7-22-16)19(13)6-1/h1-8,17-18H,9-10H2
InChIKeyWJDBYUTYFAYFRP-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.46
Rot. Bonds1

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

9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene (PubChem CID 3077907) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
PubChem CID3077907
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
SMILESc1cc2n(c1)-c1ccsc1CNC2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O2S/c1-2-13-17(11-3-4-14-15(8-11)21-10-20-14)18-9-16-12(5-7-22-16)19(13)6-1/h1-8,17-18H,9-10H2
InChIKeyWJDBYUTYFAYFRP-UHFFFAOYSA-N
XLogP3.46
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.46
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-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene (CID 3077907) is 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene is c1cc2n(c1)-c1ccsc1CNC2c1ccc2c(c1)OCO2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene?
The InChIKey is WJDBYUTYFAYFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-2-13-17(11-3-4-14-15(8-11)21-10-20-14)18-9-16-12(5-7-22-16)19(13)6-1/h1-8,17-18H,9-10H2.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene?
9-(1,3-benzodioxol-5-yl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene has a molecular weight of 310.38 g/mol, XLogP of 3.46, 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-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene is sourced from PubChem (CID 3077907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).