8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid

C19H20F3N3O5S — CID 171692867

IUPAC8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3S.C2HF3O2/c1-19-11-14-15(12-19)23-17-16(8-5-9-18-17)24(21,22)20(14)10-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-9,14-15H,10-12H2,1H3;(H,6,7)
InChIKeyJIEOAYBOPMQPFE-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.98
Rot. Bonds2

About 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid

8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 171692867) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
PubChem CID171692867
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Name8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3S.C2HF3O2/c1-19-11-14-15(12-19)23-17-16(8-5-9-18-17)24(21,22)20(14)10-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-9,14-15H,10-12H2,1H3;(H,6,7)
InChIKeyJIEOAYBOPMQPFE-UHFFFAOYSA-N
XLogP1.98
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid (CID 171692867) is 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid is CN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)C2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is JIEOAYBOPMQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.C2HF3O2/c1-19-11-14-15(12-19)23-17-16(8-5-9-18-17)24(21,22)20(14)10-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-9,14-15H,10-12H2,1H3;(H,6,7).
What are the key properties of 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).