Geometry & MOs

Info

ID:	42017
PubChem CID:	8148154
Reduced:	ClSN3O3C20H23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	419.10704
ΔH_f, kcal/mol:	-84.57
Dipole, Da:	11.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790957
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1R)-1-[(3-chlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)[NH+](C)CC3=CC(=CC=C3)Cl)C

DOS

IR

Vibrations