Geometry & MOs

Info

ID:	42502
PubChem CID:	8149629
Reduced:	SN4O5C19H27 (1)
Stoich.:	AB4C5D19E27 (1)
Weight, g/mol:	422.162391
ΔH_f, kcal/mol:	-193.34
Dipole, Da:	14.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782808
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1S)-1-(4-ethoxycarbonylpiperazin-1-yl)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+]3CCN(CC3)C(=O)OCC)C

DOS

IR

Vibrations