Geometry & MOs

Info

ID:	42504
PubChem CID:	8149631
Reduced:	N2S2O4C19H20 (1)
Stoich.:	A2B2C4D19E20 (1)
Weight, g/mol:	419.121158
ΔH_f, kcal/mol:	-83.1
Dipole, Da:	6.06
IP(EA), eV:	-8.69(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-4-ium-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](O1)C)C2=C(N=C(O2)C3=CC=CS3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations