5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H16N4O3S — CID 54586363

IUPAC5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIInChI=1S/C20H16N4O3S/c1-11(2)8-22-13-5-6-21-19-16(13)17-18(28-19)20(25)24(9-23-17)12-3-4-14-15(7-12)27-10-26-14/h3-7,9H,1,8,10H2,2H3,(H,21,22)
InChIKeyDYIGNEBNVYLHGK-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.71
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54586363) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54586363
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIInChI=1S/C20H16N4O3S/c1-11(2)8-22-13-5-6-21-19-16(13)17-18(28-19)20(25)24(9-23-17)12-3-4-14-15(7-12)27-10-26-14/h3-7,9H,1,8,10H2,2H3,(H,21,22)
InChIKeyDYIGNEBNVYLHGK-UHFFFAOYSA-N
XLogP3.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54586363) is 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is DYIGNEBNVYLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-11(2)8-22-13-5-6-21-19-16(13)17-18(28-19)20(25)24(9-23-17)12-3-4-14-15(7-12)27-10-26-14/h3-7,9H,1,8,10H2,2H3,(H,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 392.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54586363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).