Geometry & MOs

Info

ID:	42149
PubChem CID:	8149242
Reduced:	O2S2N4C18H21 (1)
Stoich.:	A2B2C4D18E21 (1)
Weight, g/mol:	388.102768
ΔH_f, kcal/mol:	-7.49
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871171
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(4-acetylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH+]4CCN(CC4)C(=O)C

DOS

IR

Vibrations