Geometry & MOs

Info

ID:	42845
PubChem CID:	8150089
Reduced:	SN3O6C19H26 (1)
Stoich.:	AB3C6D19E26 (1)
Weight, g/mol:	423.146407
ΔH_f, kcal/mol:	-226.59
Dipole, Da:	13.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770818
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCC(CC3)C(=O)OC)C(=O)OCCOC

DOS

IR

Vibrations