Geometry & MOs

Info

ID:	140066
PubChem CID:	52639379
Reduced:	ClSO2N4H19C21 (1)
Stoich.:	ABC2D4E19F21 (1)
Weight, g/mol:	429.037247
ΔH_f, kcal/mol:	42.15
Dipole, Da:	8.46
IP(EA), eV:	-8.6(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=CO1)C2=NN=C(N2C)SCC3=C(C=CC(=C3)Cl)OCC4=CN=CC=C4

DOS

IR

Vibrations