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100827-79-0 | 2-Thiophenepropanoic acid, 5-[(2-bromoacetyl)amino]-4-(2-chlorobenzoyl)-, methyl ester
CAS No: 100827-79-0 Catalog No: AG0002ZC MDL No:
Product Description
Catalog Number:
AG0002ZC
Chemical Name:
2-Thiophenepropanoic acid, 5-[(2-bromoacetyl)amino]-4-(2-chlorobenzoyl)-, methyl ester
CAS Number:
100827-79-0
Molecular Formula:
C17H15BrClNO4S
Molecular Weight:
444.7273
IUPAC Name:
methyl 3-[5-[(2-bromoacetyl)amino]-4-(2-chlorobenzoyl)thiophen-2-yl]propanoate
InChI:
InChI=1S/C17H15BrClNO4S/c1-24-15(22)7-6-10-8-12(17(25-10)20-14(21)9-18)16(23)11-4-2-3-5-13(11)19/h2-5,8H,6-7,9H2,1H3,(H,20,21)
InChI Key:
JLVIHXWHESHBSS-UHFFFAOYSA-N
SMILES:
BrCC(=O)Nc1sc(cc1C(=O)c1ccccc1Cl)CCC(=O)OC
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.959g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
444.724g/mol
Monoisotopic Mass:
442.959g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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