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Relugolix Impurity 2

CAT: 1596-AR-R10590-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10590-04Size:100 Units
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CAS Number
2566172-33-4
Synonyms
2- ((2,6-difluorobenzyl) (ethoxycarbonyl) amino) -4-methyl-5- (4-nitrophenyl) thiophene-3-carboxylic acid
Molecular Formula
C22H18F2N2O6S
Molecular Weight
476.45
API Name
Relugolix

Chemical Information

3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-
CAS Number2566172-33-4
PubChem CID70204889
IUPAC Name2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid
Molecular FormulaC22H18F2N2O6S
Molecular Weight476.5
XLogP5.1
Topological Polar Surface Area141
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity707
SMILES
CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])C)C(=O)O
InChI
InChI=1S/C22H18F2N2O6S/c1-3-32-22(29)25(11-15-16(23)5-4-6-17(15)24)20-18(21(27)28)12(2)19(33-20)13-7-9-14(10-8-13)26(30)31/h4-10H,3,11H2,1-2H3,(H,27,28)
InChIKey
IECXMDMMHFCBHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-
CAS: 2566172-33-4
CID: 70204889
Formula: C22H18F2N2O6S
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass476.08536380
Monoisotopic Mass476.08536380
Topological Polar Surface Area141 Ų
Heavy Atom Count33
Formal Charge0
Complexity707
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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