Geometry & MOs

Info

ID:	40582
PubChem CID:	8144373
Reduced:	SN3O4C15H20 (1)
Stoich.:	AB3C4D15E20 (1)
Weight, g/mol:	408.183127
ΔH_f, kcal/mol:	-58.04
Dipole, Da:	7.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911295
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN(C(=S)O2)C[NH+]3CCOCC3)OC

DOS

IR

Vibrations