5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C17H17N3O3S — CID 660488

IUPAC5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc4c(c2)OCO4)N3)C1
InChIInChI=1S/C17H17N3O3S/c1-20-5-4-10-13(7-20)24-17-14(10)16(21)18-15(19-17)9-2-3-11-12(6-9)23-8-22-11/h2-3,6,15,19H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyFIQIMEVUXZWGKB-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.32
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 660488) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID660488
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc4c(c2)OCO4)N3)C1
InChIInChI=1S/C17H17N3O3S/c1-20-5-4-10-13(7-20)24-17-14(10)16(21)18-15(19-17)9-2-3-11-12(6-9)23-8-22-11/h2-3,6,15,19H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyFIQIMEVUXZWGKB-UHFFFAOYSA-N
XLogP2.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 660488) is 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2ccc4c(c2)OCO4)N3)C1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is FIQIMEVUXZWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-20-5-4-10-13(7-20)24-17-14(10)16(21)18-15(19-17)9-2-3-11-12(6-9)23-8-22-11/h2-3,6,15,19H,4-5,7-8H2,1H3,(H,18,21).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 343.41 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 660488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).