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109532-92-5 | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-5-(1-oxopropyl)-2-phenyl-
CAS No: 109532-92-5 Catalog No: AG007AHJ MDL No:
Product Description
Catalog Number:
AG007AHJ
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-5-(1-oxopropyl)-2-phenyl-
CAS Number:
109532-92-5
Molecular Formula:
C18H17NO2S
Molecular Weight:
311.3981
IUPAC Name:
2-phenyl-5-propanoyl-2,3-dihydro-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C18H17NO2S/c1-2-17(20)19-14-10-6-7-11-15(14)22-16(12-18(19)21)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChI Key:
BAHVJWHAQCLNEW-UHFFFAOYSA-N
SMILES:
CCC(=O)N1C(=O)CC(Sc2c1cccc2)c1ccccc1
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.098g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.399g/mol
Monoisotopic Mass:
311.098g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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