Geometry & MOs

Info

ID:	236874
PubChem CID:	92715225
Reduced:	SO3N4C22H30 (1)
Stoich.:	AB3C4D22E30 (1)
Weight, g/mol:	445.214761
ΔH_f, kcal/mol:	-125.38
Dipole, Da:	5.42
IP(EA), eV:	-9.07(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H]1CCCCN1C(=O)C2=C(C3=C(S2)N=CN(C3=O)CC(=O)N4CCCCC4)C

DOS

IR

Vibrations