Geometry & MOs

Info

ID:	196574
PubChem CID:	78848859
Reduced:	OSN6C23H26 (1)
Stoich.:	ABC6D23E26 (1)
Weight, g/mol:	427.150053
ΔH_f, kcal/mol:	64.69
Dipole, Da:	5.13
IP(EA), eV:	-8.62(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(CCC#N)C(=O)C(C)N2CCN(CC2)C3=C4C=CSC4=NC=N3

DOS

IR

Vibrations