Geometry & MOs

Info

ID:	42757
PubChem CID:	8149962
Reduced:	OSN5C22H31 (1)
Stoich.:	ABC5D22E31 (1)
Weight, g/mol:	411.209282
ΔH_f, kcal/mol:	56.43
Dipole, Da:	15.44
IP(EA), eV:	-5.23(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

DOS

IR

Vibrations