Geometry & MOs

Info

ID:	170575
PubChem CID:	75255716
Reduced:	SN3O6C24H24 (1)
Stoich.:	AB3C6D24E24 (1)
Weight, g/mol:	451.156577
ΔH_f, kcal/mol:	-161.64
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.919989
Charge, e:	0

Chem-info

IUPAC name:

N-ethyl-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-phenylacetamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)C[N+]2=C3C=CSC3C(=O)N(C2=O)CC4=CC(=CC=C4)OC)OC

DOS

IR

Vibrations