Geometry & MOs

Info

ID:	41982
PubChem CID:	8148050
Reduced:	SO2N3H17C20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	415.07574
ΔH_f, kcal/mol:	32.4
Dipole, Da:	4.55
IP(EA), eV:	-8.74(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)/C(=C/C3=CC=CC=C3OCC=C)/C#N)C

DOS

IR

Vibrations