Geometry & MOs

Info

ID:	41980
PubChem CID:	8148023
Reduced:	SN3O3H19C20 (1)
Stoich.:	AB3C3D19E20 (1)
Weight, g/mol:	402.97902
ΔH_f, kcal/mol:	-28.81
Dipole, Da:	3.18
IP(EA), eV:	-8.67(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=C(C(=C(S3)C)C)C(=O)N2)OC

DOS

IR

Vibrations