Geometry & MOs

Info

ID:	42272
PubChem CID:	8149380
Reduced:	SN3O5C20H28 (1)
Stoich.:	AB3C5D20E28 (1)
Weight, g/mol:	421.167142
ΔH_f, kcal/mol:	-206.79
Dipole, Da:	19.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786338
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)[C@@H](C)C2=NC3=C(C(=C(S3)C(=O)OCC)C)C(=O)N2

DOS

IR

Vibrations