Geometry & MOs

Info

ID:	442020
PubChem CID:	135248006
Reduced:	ClSO2N5H24C27 (1)
Stoich.:	ABC2D5E24F27 (1)
Weight, g/mol:	476.199445
ΔH_f, kcal/mol:	27.49
Dipole, Da:	1.02
IP(EA), eV:	-8.95(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[7-(4-methylpiperazine-1-carbonyl)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=NC3=C(C(=O)N2CC4=CC=CC=C4C#N)SC(=C3)C(=O)NCC5=CC=CC=C5Cl

DOS

IR

Vibrations