Geometry & MOs

Info

ID:	41985
PubChem CID:	8148056
Reduced:	SO2N3H15C20 (1)
Stoich.:	AB2C3D15E20 (1)
Weight, g/mol:	403.080219
ΔH_f, kcal/mol:	77.13
Dipole, Da:	4.89
IP(EA), eV:	-8.76(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-(difluoromethoxy)-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