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CAS 308831-95-0

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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

1 2D Structure

CAS 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 Formula	C₂₄H₂₁BrF₂N₂O₆S
Molecular Weight	583.4 g/mol
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	582.02718 g/mol
Monoisotopic Mass	582.02718 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	759
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1