Geometry & MOs

Info

ID:	196570
PubChem CID:	78848855
Reduced:	OSN6C22H22 (1)
Stoich.:	ABC6D22E22 (1)
Weight, g/mol:	435.172896
ΔH_f, kcal/mol:	70.18
Dipole, Da:	5.84
IP(EA), eV:	-8.79(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(1-benzofuran-2-yl)ethyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC2=C1C=CC=N2)N3CCN(CC3)C4=C5C=CSC5=NC=N4

DOS

IR

Vibrations