Geometry & MOs

Info

ID:	42078
PubChem CID:	8149155
Reduced:	SN4O5C15H16 (1)
Stoich.:	AB4C5D15E16 (1)
Weight, g/mol:	407.130363
ΔH_f, kcal/mol:	-82.71
Dipole, Da:	3.37
IP(EA), eV:	-8.74(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCCNC(=O)COC2=C(C(=O)NC=N2)[N+](=O)[O-]

DOS

IR

Vibrations