Geometry & MOs

Info

ID:	196571
PubChem CID:	78848856
Reduced:	SO2N5C23H25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	438.195029
ΔH_f, kcal/mol:	17.71
Dipole, Da:	3.47
IP(EA), eV:	-8.87(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC(C1=CC2=CC=CC=C2O1)NC(=O)C(C)N3CCN(CC3)C4=C5C=CSC5=NC=N4

DOS

IR

Vibrations