2-[3-(dimethylamino)propyl]-9λ4-thia-2,4-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaen-9-one

• ChemBase ID: 177080
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1ccc2c(n1)N(c1c(S2=O)cccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1c2ccccc2S(=O)c2c1nccc2)C
• InChI: InChI=1S/C16H19N3OS/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)21(20)15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
• InChIKey: BKBKPQMXDHFVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9λ^4-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3,5,7,11,13-hexaen-9-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9λ^4-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3,5,7,11,13-hexaen-9-one
• Synonyms: N,N-Dimethyl-10H-pyrido[3,2-b][1,4]benzothiazine-10-propanamine 5-Oxide; Prothipendyl Sulphoxide

Database IDs

• CAS Number: 10071-01-9
• PubChem SID: 164232990
• PubChem CID: 71751861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1529987
• LogD (pH = 7.4): 0.5229849
• Log P: 1.9335986
• Molar Refractivity: 88.4798 cm^3
• Polarizability: 33.928886 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P838860

A metabolite of Prothipendyl (P838850).

REFERENCES

• Drummer, O., et al.: J. Anal. Toxicol., 18, 134 (1994)
• Wilson, I., et al.: Ther. Drug Monit.,18, 484 (1994)