Geometry & MOs

Info

ID:	36887
PubChem CID:	8014310
Reduced:	SN2O5C21H31 (1)
Stoich.:	AB2C5D21E31 (1)
Weight, g/mol:	393.135842
ΔH_f, kcal/mol:	-223.63
Dipole, Da:	6.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757809
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CC(=O)NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)OC

DOS

IR

Vibrations