Geometry & MOs

Info

ID:	66402
PubChem CID:	46504509
Reduced:	S2N6O6C27H36 (1)
Stoich.:	A2B6C6D27E36 (1)
Weight, g/mol:	559.192312
ΔH_f, kcal/mol:	-172.1
Dipole, Da:	1.84
IP(EA), eV:	-8.06(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C2=C(S1)N=CN(C2=O)CC(=O)NCCCN3CCOCC3)S(=O)(=O)N4CCN(CC4)C5=CC=CC=C5OC

DOS

IR

Vibrations