Geometry & MOs

Info

ID:	67421
PubChem CID:	46506449
Reduced:	FSN3O5C20H22 (1)
Stoich.:	ABC3D5E20F22 (1)
Weight, g/mol:	516.165369
ΔH_f, kcal/mol:	-236.86
Dipole, Da:	5.43
IP(EA), eV:	-8.82(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-cyclohexylbutanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OCC)NC(=O)NC3=CC=C(C=C3)F

DOS

IR

Vibrations