Geometry & MOs

Info

ID:	41764
PubChem CID:	8147054
Reduced:	OSN3C25H28 (1)
Stoich.:	ABC3D25E28 (1)
Weight, g/mol:	417.187484
ΔH_f, kcal/mol:	34.65
Dipole, Da:	9.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834712
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations