Geometry & MOs

Info

ID:	138152
PubChem CID:	52318411
Reduced:	BrSN2O3H10C15 (1)
Stoich.:	ABC2D3E10F15 (1)
Weight, g/mol:	492.138675
ΔH_f, kcal/mol:	-24.83
Dipole, Da:	12.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860422
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-oxo-7-phenyl-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)CNC(=O)C2=C(C3=C(C=CS3)NC2=O)[O-]

DOS

IR

Vibrations