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Brexpiprazole Sulfone Impurity

CAT: 1596-AR-B08259-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B08259-01Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1191900-59-0
Synonyms
2 (1H) -Quinolinone, 7-[4-[4- (1,1-dioxidobenzo[b]thien-4-yl) -1-piperazinyl]butoxy]- (ACI)
Molecular Formula
C25H27N3O4S
Molecular Weight
465.57
API Name
Brexpiprazole

Chemical Information

2(1H)-Quinolinone, 7-(4-(4-(1,1-dioxidobenzo(b)thien-4-yl)-1-piperazinyl)butoxy)-
CAS Number1191900-59-0
PubChem CID44255945
IUPAC Name7-[4-[4-(1,1-dioxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O4S
Molecular Weight465.6
XLogP3
Topological Polar Surface Area87.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity859
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CS(=O)(=O)C5=CC=C4
InChI
InChI=1S/C25H27N3O4S/c29-25-9-7-19-6-8-20(18-22(19)26-25)32-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-33(24,30)31/h3-10,17-18H,1-2,11-16H2,(H,26,29)
InChIKey
MIOKOILCQKPJKT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2(1H)-Quinolinone, 7-(4-(4-(1,1-dioxidobenzo(b)thien-4-yl)-1-piperazinyl)butoxy)-
CAS: 1191900-59-0
CID: 44255945
Formula: C25H27N3O4S
MW: 465.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.6
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass465.17222752
Monoisotopic Mass465.17222752
Topological Polar Surface Area87.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity859
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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