Geometry & MOs

Info

ID:	67352
PubChem CID:	46506328
Reduced:	SN3O4H21C24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	431.130363
ΔH_f, kcal/mol:	-27.25
Dipole, Da:	2.93
IP(EA), eV:	-8.93(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C3=C(N(C2=O)CC4=CC(=CC=C4)[N+](=O)[O-])SC5=C3CCC5)C

DOS

IR

Vibrations