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1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine
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ChemBase ID:
126638
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Molecular Formular:
C19H21ClN2S
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Molecular Mass:
344.90144
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Monoisotopic Mass:
344.11139736
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SMILES and InChIs
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
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Cite this record
CBID:126638 http://www.chembase.cn/molecule-126638.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine
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IUPAC Traditional name
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Synonyms
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VUFB-6281
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VUFB-10030
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Clorotepine
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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2.1431653
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LogD (pH = 7.4)
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3.912068
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Log P
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4.654212
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Molar Refractivity
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101.1195 cm3
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Polarizability
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39.238426 Å3
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Polar Surface Area
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6.48 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Admin Routes
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Oral
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Show
data source
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Legal Status
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Rx-only
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent