1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine

• ChemBase ID: 126638
• Molecular Formular: C19H21ClN2S
• Molecular Mass: 344.90144
• Monoisotopic Mass: 344.11139736
• SMILES: Clc1cc2c(Sc3ccccc3CC2N2CCN(C)CC2)cc1
• Canonical SMILES: CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
• InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine
• IUPAC Traditional name: clorotepine
• Synonyms: VUFB-6281; VUFB-10030; Clorotepine

Database IDs

• CAS Number: 13448-22-1
• PubChem SID: 162220968
• PubChem CID: 1238
• Chemspider ID: 1201
• Unique Ingredient Identifier: E65W20MU7A
• Wikipedia Title: Clorotepine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1431653
• LogD (pH = 7.4): 3.912068
• Log P: 4.654212
• Molar Refractivity: 101.1195 cm^3
• Polarizability: 39.238426 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only