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Also known as: 308831-95-0, Ethyl 4-(bromomethyl)-2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylate, Ethyl 4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylate, Schembl6641252, Mfcd31811621, Sy249993
Molecular Formula
C24H21BrF2N2O6S
Molecular Weight
583.4  g/mol
InChI Key
BZMCAJIMPLBMOU-UHFFFAOYSA-N

308831-95-0
1 2D Structure

308831-95-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-3-carboxylate
2.1.2 InChI
InChI=1S/C24H21BrF2N2O6S/c1-3-34-23(30)20-16(12-25)21(14-8-10-15(11-9-14)29(32)33)36-22(20)28(24(31)35-4-2)13-17-18(26)6-5-7-19(17)27/h5-11H,3-4,12-13H2,1-2H3
2.1.3 InChI Key
BZMCAJIMPLBMOU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(SC(=C1CBr)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 308831-95-0

2. Ethyl 4-(bromomethyl)-2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylate

3. Ethyl 4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylate

4. Schembl6641252

5. Mfcd31811621

6. Sy249993

7. Ethyl=4-(bromomethyl)-2-[n-(2,6-difluorobenzyl)-n-(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylate

2.3 Create Date
2007-12-04
3 Chemical and Physical Properties
Molecular Weight 583.4 g/mol
Molecular Formula C24H21BrF2N2O6S
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass582.02718 g/mol
Monoisotopic Mass582.02718 g/mol
Topological Polar Surface Area130 Ų
Heavy Atom Count36
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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