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886462-77-7 | 4-Piperidinone, 1-[5-(3-bromobenzoyl)-3-(4-pyridinyl)-2-thienyl]-
CAS No: 886462-77-7 Catalog No: AG0049DT MDL No:
Product Description
Catalog Number:
AG0049DT
Chemical Name:
4-Piperidinone, 1-[5-(3-bromobenzoyl)-3-(4-pyridinyl)-2-thienyl]-
CAS Number:
886462-77-7
Molecular Formula:
C21H17BrN2O2S
Molecular Weight:
441.3409
IUPAC Name:
1-[5-(3-bromobenzoyl)-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one
InChI:
InChI=1S/C21H17BrN2O2S/c22-16-3-1-2-15(12-16)20(26)19-13-18(14-4-8-23-9-5-14)21(27-19)24-10-6-17(25)7-11-24/h1-5,8-9,12-13H,6-7,10-11H2
InChI Key:
UCEQATNEMXUXMY-UHFFFAOYSA-N
SMILES:
O=C1CCN(CC1)c1sc(cc1c1ccncc1)C(=O)c1cccc(c1)Br
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.019g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
441.343g/mol
Monoisotopic Mass:
440.019g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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