Geometry & MOs

Info

ID:	67561
PubChem CID:	46506721
Reduced:	ClS2N4O4H21C26 (1)
Stoich.:	AB2C4D4E21F26 (1)
Weight, g/mol:	411.125277
ΔH_f, kcal/mol:	-52.06
Dipole, Da:	6.27
IP(EA), eV:	-9.06(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CN2C3=CC=CC=C3C4=NC(=NC=C4S2(=O)=O)SCC(=O)NC5=CC(=CC=C5)Cl

DOS

IR

Vibrations