Geometry & MOs

Info

ID:	42280
PubChem CID:	8149389
Reduced:	SN3O3C21H31 (1)
Stoich.:	AB3C3D21E31 (1)
Weight, g/mol:	406.216438
ΔH_f, kcal/mol:	-145.31
Dipole, Da:	4.01
IP(EA), eV:	-8.64(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCC(CC3)C(=O)OCC)C

DOS

IR

Vibrations