Geometry & MOs

Info

ID:	42886
PubChem CID:	8150140
Reduced:	OS2N3H22C23 (1)
Stoich.:	AB2C3D22E23 (1)
Weight, g/mol:	419.112605
ΔH_f, kcal/mol:	75.5
Dipole, Da:	15.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.910258
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(4-phenyl-3,6-dihydro-2H-pyridin-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+]4CCC(=CC4)C5=CC=CC=C5

DOS

IR

Vibrations