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100827-80-3,MFCD23160245
Catalog No.:AA0002WJ
100827-80-3 | 1H-Thieno[2,3-e]-1,4-diazepine-7-propanoic acid, 5-(2-chlorophenyl)-2,3-dihydro-2-oxo-, methyl ester
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Technical Information
Catalog Number:
AA0002WJ
Chemical Name:
1H-Thieno[2,3-e]-1,4-diazepine-7-propanoic acid, 5-(2-chlorophenyl)-2,3-dihydro-2-oxo-, methyl ester
CAS Number:
100827-80-3
Molecular Formula:
C17H15ClN2O3S
Molecular Weight:
362.8306
MDL Number:
MFCD23160245
IUPAC Name:
methyl 3-[5-(2-chlorophenyl)-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-7-yl]propanoate
InChI:
InChI=1S/C17H15ClN2O3S/c1-23-15(22)7-6-10-8-12-16(11-4-2-3-5-13(11)18)19-9-14(21)20-17(12)24-10/h2-5,8H,6-7,9H2,1H3,(H,20,21)
InChI Key:
UHPPTVSGIOBODT-UHFFFAOYSA-N
SMILES:
COC(=O)CCc1sc2c(c1)C(=NCC(=O)N2)c1ccccc1Cl
Properties
Computed Properties
 
Complexity:
528  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.049g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
362.828g/mol
Monoisotopic Mass:
362.049g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  

Synonyms
 
100827-80-3 
7-(2-Carbomethoxyethyl)-5-(2-chlorophenyl)-thieno-1,4-diazepin-2-one 
Methyl 3-[5-(2-chlorophenyl)-2-oxo-3,4-dihydro-2H-thieno[2,3-e][1,4]diazepin-7-yl]propanoate 
XOPXVJNGAQFSHW-UHFFFAOYSA-N 
5-(2-Chlorophenyl)-2,3-dihydro-2-oxo-1H-thieno[2,3-e]-1,4-diazepine-7-propanoic Acid Methyl Ester 
CTK3J9282 
DTXSID70546344 
ZINC35636683 
AKOS000278684 
RT-010744 
FT-0664266 
1H-Thieno[2,3-e]-1,4-diazepine-7-propanoic acid, 5-(2-chlorophenyl)-2,3-dihydro-2-oxo-, methyl ester 
Literature
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