Geometry & MOs

Info

ID:	442024
PubChem CID:	135248045
Reduced:	SO2N5C23H25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	497.204945
ΔH_f, kcal/mol:	-5.55
Dipole, Da:	8.19
IP(EA), eV:	-8.98(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[6-[1-[(2-fluorophenyl)methylamino]ethenyl]-4-methylidene-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)NC(=O)C1=CSC2=C1N=C(N(C2=O)CC3=CC=CC=C3C#N)N4CCCCC4

DOS

IR

Vibrations