CAS 1589503-95-6

1 2D Structure

CAS 1589503-95-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

2.1.2 InChI

InChI=1S/C24H23F2N3O6S/c1-4-35-24(32)28(13-16-18(25)6-5-7-19(16)26)22-20(23(30)31)17(12-27(2)3)21(36-22)14-8-10-15(11-9-14)29(33)34/h5-11H,4,12-13H2,1-3H3,(H,30,31)

2.1.3 InChI Key

WIZSPFRNLVKEOT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1589503-95-6

2. Schembl16964300

3. Bs-47698

4. F71487

5. 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic Acid

6. 2-[n-(2,6-difluorobenzyl)-n-(ethoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic Acid

2.3 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃F₂N₃O₆S
Molecular Weight	519.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	519.12756296 g/mol
Monoisotopic Mass	519.12756296 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	769
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

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