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5871-68-1 | 2-(2-THIENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE
CAS No: 5871-68-1 Catalog No: AG00EEEX MDL No:MFCD01927811
Product Description
Catalog Number:
AG00EEEX
Chemical Name:
2-(2-THIENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE
CAS Number:
5871-68-1
Molecular Formula:
C13H11NOS2
Molecular Weight:
261.3625
MDL Number:
MFCD01927811
IUPAC Name:
2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C13H11NOS2/c15-13-8-12(11-6-3-7-16-11)17-10-5-2-1-4-9(10)14-13/h1-7,12H,8H2,(H,14,15)
InChI Key:
LPKPHUUDFDWNPG-UHFFFAOYSA-N
SMILES:
O=C1CC(Sc2c(N1)cccc2)c1cccs1
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.028g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.357g/mol
Monoisotopic Mass:
261.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Identification of novel scaffold of benzothiazepinones as non-ATP competitive glycogen synthase kinase-3β inhibitors through virtual screening. | Bioorganic & medicinal chemistry letters 20121201 |
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