6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide

C15H15N3O2S — CID 58255659

IUPAC6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide
SMILESO=S1(=O)NCCc2cc(-c3cccnc3)cc3c2N1CC3
InChIInChI=1S/C15H15N3O2S/c19-21(20)17-6-3-11-8-14(13-2-1-5-16-10-13)9-12-4-7-18(21)15(11)12/h1-2,5,8-10,17H,3-4,6-7H2
InChIKeyZAHRETVDXMETBJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.50
Rot. Bonds1

About 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide

6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide (PubChem CID 58255659) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide.

Molecular Properties

Compound Name6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide
PubChem CID58255659
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide
SMILESO=S1(=O)NCCc2cc(-c3cccnc3)cc3c2N1CC3
InChIInChI=1S/C15H15N3O2S/c19-21(20)17-6-3-11-8-14(13-2-1-5-16-10-13)9-12-4-7-18(21)15(11)12/h1-2,5,8-10,17H,3-4,6-7H2
InChIKeyZAHRETVDXMETBJ-UHFFFAOYSA-N
XLogP1.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide?
The IUPAC name of 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide (CID 58255659) is 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide.
What is the SMILES notation for 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide?
The canonical SMILES for 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide is O=S1(=O)NCCc2cc(-c3cccnc3)cc3c2N1CC3.
What is the InChIKey of 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide?
The InChIKey is ZAHRETVDXMETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-21(20)17-6-3-11-8-14(13-2-1-5-16-10-13)9-12-4-7-18(21)15(11)12/h1-2,5,8-10,17H,3-4,6-7H2.
What are the key properties of 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide?
6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide has a molecular weight of 301.37 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-12λ6-thia-1,11-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 12,12-dioxide is sourced from PubChem (CID 58255659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).