Geometry & MOs

Info

ID:	44703
PubChem CID:	10505451
Reduced:	FOSCl3N5H13C20 (1)
Stoich.:	ABCD3E5F13G20 (1)
Weight, g/mol:	496.115832
ΔH_f, kcal/mol:	69.31
Dipole, Da:	5.84
IP(EA), eV:	-8.71(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1NCN2C(=S)N(C=N2)/N=C/C3=CC=C(O3)C4=C(C=C(C=C4)Cl)Cl)Cl)F

DOS

IR

Vibrations