Geometry & MOs

Info

ID:	41960
PubChem CID:	8147941
Reduced:	SO2N4H20C23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	407.130363
ΔH_f, kcal/mol:	37.57
Dipole, Da:	8.53
IP(EA), eV:	-8.96(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

C1CCN([C@@H](C1)C2=NC3=CC=CC=C3S2)CC4=NC(=O)C5=C(N4)C6=CC=CC=C6O5

DOS

IR

Vibrations