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2-{[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino}-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

2-{[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino}-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

CAS: 1589503-95-6

Formula: C24H23F2N3O6S

SMILES: CCOC(=O)N(CC1=C(F)C=CC=C1F)C1=C(C(O)=O)C(CN(C)C)=C(S1)C1=CC=C(C=C1)[N+]([O-])=O

IUPAC: 2-{[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino}-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

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)

Composition: C (55.49%), H (4.46%), F (7.31%), N (8.09%), O (18.48%), S (6.17%)

Molar Mass: 519.52

Atom Count: 59

Heavy Atom Count: 36

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 519.127562973
Formal Charge 0
FSP3 0.25
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 1
InChIKey WIZSPFRNLVKEOT-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 128.76
Topological Polar Surface Area 113.22
Polarizability 49.52
Ring Count 3
Rotatable Bond Count 10

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