Geometry & MOs

Info

ID:	42884
PubChem CID:	8150137
Reduced:	SN3O3C23H25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	424.169488
ΔH_f, kcal/mol:	-76.49
Dipole, Da:	5.78
IP(EA), eV:	-8.98(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 5-methyl-4-oxo-2-[(1S)-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

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)N3CCC(=CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations