Geometry & MOs

Info

ID:

438832

PubChem CID:

135228589

Reduced:

FSO5N6C31H35 (1)

Stoich.:

ABC5D6E31F35 (1)

Weight, g/mol:

677.235319

ΔHf, kcal/mol:

-144.39

Dipole, Da:

5.37

IP(EA), eV:

 -9.1(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-butan-2-yl-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonylethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylbutanamide

Drug info:

PubChemData

Smile

CCC(C)(C(=O)NC1CCC1)N2C(=O)C3=C(N(C2=O)C[C@@H](C4=C(C=CC(=C4)F)OC)OCCC#N)SC(=C3C)N5C=CC=N5

DOS

IR

Vibrations