Geometry & MOs

Info

ID:	41983
PubChem CID:	8148054
Reduced:	ClSN3O3H18C20 (1)
Stoich.:	ABC3D3E18F20 (1)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	-35.71
Dipole, Da:	2.89
IP(EA), eV:	-8.78(-1.66)
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-(3-methoxy-2-propan-2-yloxyphenyl)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)Cl)OC

DOS

IR

Vibrations