Geometry & MOs

Info

ID:	42067
PubChem CID:	8149143
Reduced:	N3O4C15H17 (1)
Stoich.:	A3B4C15D17 (1)
Weight, g/mol:	405.09139
ΔH_f, kcal/mol:	-53.52
Dipole, Da:	7.92
IP(EA), eV:	-9.51(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1S)-1-(3-chloro-4-methylanilino)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)COC2=C(C(=O)NC=N2)[N+](=O)[O-]

DOS

IR

Vibrations