Geometry & MOs

Info

ID:	153036
PubChem CID:	56312152
Reduced:	ClN2O3C24H25 (1)
Stoich.:	AB2C3D24E25 (1)
Weight, g/mol:	424.193297
ΔH_f, kcal/mol:	-90.61
Dipole, Da:	1.78
IP(EA), eV:	-9.2(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6-dimethyl-2-[1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC3=CC(=O)OC4=C3C=C(C(=C4)C)Cl

DOS

IR

Vibrations