Geometry & MOs

Info

ID:	176103
PubChem CID:	75997211
Reduced:	BrNO3C26H26 (1)
Stoich.:	ABC3D26E26 (1)
Weight, g/mol:	458.166414
ΔH_f, kcal/mol:	-51.03
Dipole, Da:	1.98
IP(EA), eV:	-8.51(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-ethoxy-4-phenylmethoxyphenyl)-6-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC1=CC(=C(C=C1)NC(=O)C=CC2=CC(=C(C=C2)OCC3=CC=CC=C3C)OC)Br

DOS

IR

Vibrations