Geometry & MOs

Info

ID:	42861
PubChem CID:	8150110
Reduced:	SN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-77.25
Dipole, Da:	7.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.842131
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)C[NH+]4CCC(CC4)C(=O)OC)C

DOS

IR

Vibrations