Geometry & MOs

Info

ID:	41984
PubChem CID:	8148055
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	361.088498
ΔH_f, kcal/mol:	-33.47
Dipole, Da:	3.56
IP(EA), eV:	-8.93(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations