Geometry & MOs

Info

ID:	42642
PubChem CID:	8149805
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	402.091725
ΔH_f, kcal/mol:	-70.17
Dipole, Da:	9.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832845
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH+]4CCC(CC4)C(=O)N

DOS

IR

Vibrations