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Brexpiprazole S-oxide

CAT: 0926-RXB90051-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-RXB90051-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1191900-51-2
Smiles
C1=CC (=C (C=C1C2=CC=C (O2) C (=O) O) C (=O) O) Cl
Molecular Formula
C25H27N3O3S
Molecular Weight
449.6 g/mol
Controlled
No

Chemical Information

2(1H)-Quinolinone, 7-(4-(4-(1-oxidobenzo(b)thien-4-yl)-1-piperazinyl)butoxy)-
CAS Number1191900-51-2
PubChem CID44256485
IUPAC Name7-[4-[4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O3S
Molecular Weight449.6
XLogP3.1
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity749
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CS(=O)C5=CC=C4
InChI
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)
InChIKey
VJYXYAVCCLPIPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2(1H)-Quinolinone, 7-(4-(4-(1-oxidobenzo(b)thien-4-yl)-1-piperazinyl)butoxy)-
CAS: 1191900-51-2
CID: 44256485
Formula: C25H27N3O3S
MW: 449.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass449.17731291
Monoisotopic Mass449.17731291
Topological Polar Surface Area81.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity749
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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