Geometry & MOs

Info

ID:

438829

PubChem CID:

135228586

Reduced:

FSO5N6C30H35 (1)

Stoich.:

ABC5D6E30F35 (1)

Weight, g/mol:

652.284318

ΔHf, kcal/mol:

-170.7

Dipole, Da:

3.52

IP(EA), eV:

 -9.27(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(2-ethoxy-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pentan-3-ylpropanamide

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C(C)(CC)N1C(=O)C2=C(N(C1=O)C[C@@H](C3=C(C=CC(=C3)F)O)OCCC#N)SC(=C2C)N4C=CC=N4

DOS

IR

Vibrations