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Relugolix Impurity 4

CAT: 1596-AR-R10591-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10591-02Size:25 Units
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CAS Number
1589503-95-6
Synonyms
2- ((2,6-difluorobenzyl) (ethoxycarbonyl) amino) -4- ((dimethylamino) methyl) -5- (4-nitrophenyl) thiophene-3-carboxylic acid
Molecular Formula
C24H23F2N3O6S
Molecular Weight
519.52
API Name
Relugolix

Chemical Information

2-{[(2,6-Difluorophenyl)methyl](ethoxycarbonyl)amino}-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
CAS Number1589503-95-6
PubChem CID101890000
IUPAC Name2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
Molecular FormulaC24H23F2N3O6S
Molecular Weight519.5
XLogP2.3
Topological Polar Surface Area144
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity769
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
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)
InChIKey
WIZSPFRNLVKEOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-{[(2,6-Difluorophenyl)methyl](ethoxycarbonyl)amino}-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
CAS: 1589503-95-6
CID: 101890000
Formula: C24H23F2N3O6S
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass519.12756296
Monoisotopic Mass519.12756296
Topological Polar Surface Area144 Ų
Heavy Atom Count36
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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