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T 98475

CAT: 0931-T23412-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T23412-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199119-18-1
Target
Others, GNRH Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
Gonadotropin-releasing hormone (GnRH, LHRH) receptor antagonist, orally active
Smiles
C(N(CC1=CC=CC=C1)C)C=2C3=C(N(CC4=C(F)C=CC=C4F)C=C(C(OC(C)C)=O)C3=O)SC2C5=CC=C(NC(C(C)C)=O)C=C5
Molecular Formula
C37H37F2N3O4S
Molecular Weight
657.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

T-98475

7-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl-(phenylmethyl)amino]methyl]-4-oxo-5-thieno[2,3-b]pyridinecarboxylic acid propan-2-yl ester is an isopropyl ester and a thienopyridine.

CAS Number199119-18-1
PubChem CID9874838
IUPAC Namepropan-2-yl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
Molecular FormulaC37H37F2N3O4S
Molecular Weight657.8
XLogP7.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity1110
SMILES
CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5
InChI
InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
InChIKey
RANJJVIMTOIWIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of T-98475
CAS: 199119-18-1
CID: 9874838
Formula: C37H37F2N3O4S
MW: 657.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight657.8
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass657.24728417
Monoisotopic Mass657.24728417
Topological Polar Surface Area107 Ų
Heavy Atom Count47
Formal Charge0
Complexity1110
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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