Geometry & MOs

Info

ID:	435087
PubChem CID:	135180141
Reduced:	SCl2N4O4C22H22 (1)
Stoich.:	AB2C4D4E22F22 (1)
Weight, g/mol:	423.021118
ΔH_f, kcal/mol:	-80.57
Dipole, Da:	3.86
IP(EA), eV:	-8.7(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1Cl)C2=NC3=CN=C(C=C3S2)N[C@@H]4COCC[C@@H]4NC(=O)C=C)Cl)OC

DOS

IR

Vibrations