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Quetiapine Impurity 49

CAT: 1299-RM-Q201649-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-Q201649-01Size:10 mg
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CAS Number
20290-48-6
Synonyms
Dibenzo[b, f][1,4]thiazepin-11 (10H) -one 5-oxide
Molecular Formula
C13H9NO2S
Molecular Weight
243.28
Target Alternative Name
Quetiapine
Product Name Synonym
Dibenzo[b, f][1,4]thiazepin-11 (10H) -one 5-oxide

Chemical Information

Dibenzo[b,f][1,4]thiazepin-11(10H)-one, 5-oxide
CAS Number20290-48-6
PubChem CID13000372
IUPAC Name11-oxo-5H-benzo[b][1,4]benzothiazepin-6-one
Molecular FormulaC13H9NO2S
Molecular Weight243.28
XLogP1.6
Topological Polar Surface Area65.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity344
SMILES
C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3S2=O
InChI
InChI=1S/C13H9NO2S/c15-13-9-5-1-3-7-11(9)17(16)12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKey
LPGBNFSOYNAJTR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dibenzo[b,f][1,4]thiazepin-11(10H)-one, 5-oxide
CAS: 20290-48-6
CID: 13000372
Formula: C13H9NO2S
MW: 243.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight243.28
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass243.03539970
Monoisotopic Mass243.03539970
Topological Polar Surface Area65.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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