Geometry & MOs

Info

ID:	42855
PubChem CID:	8150103
Reduced:	SN3O5C19H25 (1)
Stoich.:	AB3C5D19E25 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-211.83
Dipole, Da:	6.61
IP(EA), eV:	-9.01(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[(1S)-1-(4-methoxycarbonylpiperidin-1-ium-1-yl)ethyl]-5-methyl-4-oxo-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)C(=O)OC)C

DOS

IR

Vibrations