Geometry & MOs

Info

ID:	42174
PubChem CID:	8149268
Reduced:	SO3N4C13H14 (1)
Stoich.:	AB3C4D13E14 (1)
Weight, g/mol:	413.177313
ΔH_f, kcal/mol:	-64.87
Dipole, Da:	4.12
IP(EA), eV:	-8.99(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C[C@H]1C(=O)NCCN1C2=C3C=CSC3=NC=N2

DOS

IR

Vibrations