Geometry & MOs

Info

ID:	193271
PubChem CID:	78367504
Reduced:	Cl2O2F3N4H19C20 (1)
Stoich.:	A2B2C3D4E19F20 (1)
Weight, g/mol:	490.03843
ΔH_f, kcal/mol:	-179.86
Dipole, Da:	5.36
IP(EA), eV:	-8.28(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-bromophenyl)-2-[2-(4-methylphenoxy)ethylsulfanylmethyl]-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1C2C(NC(CC2=O)CN3C=C(C=C(C3=O)Cl)C(F)(F)F)N(N1)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations