Geometry & MOs

Info

ID:	42882
PubChem CID:	8150135
Reduced:	ON3S3H15C17 (1)
Stoich.:	AB3C3D15E17 (1)
Weight, g/mol:	424.169488
ΔH_f, kcal/mol:	53.67
Dipole, Da:	3.96
IP(EA), eV:	-8.7(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NCC4=CC=CS4

DOS

IR

Vibrations