Geometry & MOs

Info

ID:	42829
PubChem CID:	8150066
Reduced:	OS2N3C20H20 (1)
Stoich.:	AB2C3D20E20 (1)
Weight, g/mol:	381.096955
ΔH_f, kcal/mol:	52.67
Dipole, Da:	9.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.907171
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[NH2+][C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations