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Relugolix Impurity 86

CAT: 1596-AR-R10580-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10580-02Size:25 Units
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CAS Number
2716866-47-4
Molecular Formula
C28H32F2N4O6S
Molecular Weight
590.64
API Name
Relugolix

Chemical Information

Ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate
CAS Number2716866-47-4
PubChem CID162352976
IUPAC Nameethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate
Molecular FormulaC28H32F2N4O6S
Molecular Weight590.6
XLogP4.5
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity855
SMILES
CCOC(=O)C1=C(SC(=C1CN(C)C)C2=CC=C(C=C2)NC(=O)NOC)N(CC3=C(C=CC=C3F)F)C(=O)OCC
InChI
InChI=1S/C28H32F2N4O6S/c1-6-39-26(35)23-20(15-33(3)4)24(17-11-13-18(14-12-17)31-27(36)32-38-5)41-25(23)34(28(37)40-7-2)16-19-21(29)9-8-10-22(19)30/h8-14H,6-7,15-16H2,1-5H3,(H2,31,32,36)
InChIKey
BYFJMCSDHJZHTD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate
CAS: 2716866-47-4
CID: 162352976
Formula: C28H32F2N4O6S
MW: 590.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.6
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass590.20106225
Monoisotopic Mass590.20106225
Topological Polar Surface Area138 Ų
Heavy Atom Count41
Formal Charge0
Complexity855
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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