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89813-89-8 | 1,5-Benzothiazepin-4(5H)-one, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-
CAS No: 89813-89-8 Catalog No: AG003ZA6 MDL No:MFCD00831914
Product Description
Catalog Number:
AG003ZA6
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-
CAS Number:
89813-89-8
Molecular Formula:
C17H17NO3S
Molecular Weight:
315.3868
MDL Number:
MFCD00831914
IUPAC Name:
2-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C17H17NO3S/c1-20-13-8-7-11(9-14(13)21-2)16-10-17(19)18-12-5-3-4-6-15(12)22-16/h3-9,16H,10H2,1-2H3,(H,18,19)
InChI Key:
SKCUDOSKGZTMIE-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)C1CC(=O)Nc2c(S1)cccc2
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.093g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.387g/mol
Monoisotopic Mass:
315.093g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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