Geometry & MOs

Info

ID:	42268
PubChem CID:	8149376
Reduced:	SN3O3C21H29 (1)
Stoich.:	AB3C3D21E29 (1)
Weight, g/mol:	422.174967
ΔH_f, kcal/mol:	-134.89
Dipole, Da:	2.93
IP(EA), eV:	-8.52(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)[C@H](C)C2=NC3=C(C4=C(S3)C[C@H](CC4)C)C(=O)N2

DOS

IR

Vibrations