Geometry & MOs

Info

ID:	41962
PubChem CID:	8147948
Reduced:	SN3O3C23H23 (1)
Stoich.:	AB3C3D23E23 (1)
Weight, g/mol:	431.235497
ΔH_f, kcal/mol:	-32.35
Dipole, Da:	4.55
IP(EA), eV:	-8.6(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)OC

DOS

IR

Vibrations