200,000+ products from a single source!
sales@angenechem.com
123227-23-6 | Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(2-methoxybenzoyl)amino]ethyl]thio]-
CAS No: 123227-23-6 Catalog No: AG000K7E MDL No:
Product Description
Catalog Number:
AG000K7E
Chemical Name:
Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(2-methoxybenzoyl)amino]ethyl]thio]-
CAS Number:
123227-23-6
Molecular Formula:
C25H23NO5S
Molecular Weight:
449.5188
IUPAC Name:
11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
InChI:
InChI=1S/C25H23NO5S/c1-30-21-9-5-4-8-19(21)24(27)26-12-13-32-23-18-7-3-2-6-17(18)15-31-22-11-10-16(25(28)29)14-20(22)23/h2-11,14,23H,12-13,15H2,1H3,(H,26,27)(H,28,29)
InChI Key:
MQQIVJZNLKLAEC-UHFFFAOYSA-N
SMILES:
COc1ccccc1C(=O)NCCSC1c2cc(ccc2OCc2c1cccc2)C(=O)O
Properties
Complexity:
646
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.13g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
449.521g/mol
Monoisotopic Mass:
449.13g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.