5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H17N5O3S — CID 54580947

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIInChI=1S/C20H17N5O3S/c1-11(2)8-21-18-15-16-17(29-19(15)23-9-22-18)20(26)25(10-24-16)12-3-4-13-14(7-12)28-6-5-27-13/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,21,22,23)
InChIKeySOULTXIXJUMFDK-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.15
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54580947) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54580947
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIInChI=1S/C20H17N5O3S/c1-11(2)8-21-18-15-16-17(29-19(15)23-9-22-18)20(26)25(10-24-16)12-3-4-13-14(7-12)28-6-5-27-13/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,21,22,23)
InChIKeySOULTXIXJUMFDK-UHFFFAOYSA-N
XLogP3.15
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methylphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582004
13-(3-aminoanilino)-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 88987942
13-(dimethylamino)-5-(6-propyl-3-pyridinyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70868933
12-bromo-5-(3-bromo-4-hydroxyphenyl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70331363
12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
CID 143431636
13-(dimethylamino)-5-(3-ethynyl-4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048578
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
CID 71190943
3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole
CID 63384779
4-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(3,4-dimethylphenyl)benzamide
CID 46362674
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
CID 20941705
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 53197447
13-amino-5-(4-chlorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886138

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54580947) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is SOULTXIXJUMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-11(2)8-21-18-15-16-17(29-19(15)23-9-22-18)20(26)25(10-24-16)12-3-4-13-14(7-12)28-6-5-27-13/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,21,22,23).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 407.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54580947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).