Geometry & MOs

Info

ID:	42646
PubChem CID:	8149812
Reduced:	SO2N4C19H28 (1)
Stoich.:	AB2C4D19E28 (1)
Weight, g/mol:	397.169822
ΔH_f, kcal/mol:	-94.71
Dipole, Da:	5.81
IP(EA), eV:	-8.62(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations