4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H12N4O2S — CID 5306040

IUPAC4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4ccc5c(c4)OCO5)nc3c2c1C
InChIInChI=1S/C16H12N4O2S/c1-8-9(2)23-16-13(8)15-18-14(19-20(15)6-17-16)10-3-4-11-12(5-10)22-7-21-11/h3-6H,7H2,1-2H3
InChIKeyDOQACNCJLBXZIT-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.35
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 5306040) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID5306040
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4ccc5c(c4)OCO5)nc3c2c1C
InChIInChI=1S/C16H12N4O2S/c1-8-9(2)23-16-13(8)15-18-14(19-20(15)6-17-16)10-3-4-11-12(5-10)22-7-21-11/h3-6H,7H2,1-2H3
InChIKeyDOQACNCJLBXZIT-UHFFFAOYSA-N
XLogP3.35
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 5306040) is 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3nc(-c4ccc5c(c4)OCO5)nc3c2c1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DOQACNCJLBXZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-8-9(2)23-16-13(8)15-18-14(19-20(15)6-17-16)10-3-4-11-12(5-10)22-7-21-11/h3-6H,7H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 324.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 5306040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).