Geometry & MOs

Info

ID:	42275
PubChem CID:	8149384
Reduced:	S2N3O3C20H24 (1)
Stoich.:	A2B3C3D20E24 (1)
Weight, g/mol:	417.118084
ΔH_f, kcal/mol:	-67.32
Dipole, Da:	16.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928112
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)[C@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations