Geometry & MOs

Info

ID:	42913
PubChem CID:	8150181
Reduced:	SN3O4C21H26 (1)
Stoich.:	AB3C4D21E26 (1)
Weight, g/mol:	415.156577
ΔH_f, kcal/mol:	-113.09
Dipole, Da:	15.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783889
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-methyl-2-[(1S)-1-[methyl(2-phenoxyethyl)amino]ethyl]-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)CCOC3=CC=CC=C3)C

DOS

IR

Vibrations