Geometry & MOs

Info

ID:	42518
PubChem CID:	8149654
Reduced:	O2S2N3C21H22 (1)
Stoich.:	A2B2C3D21E22 (1)
Weight, g/mol:	411.107519
ΔH_f, kcal/mol:	15.44
Dipole, Da:	15.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.907043
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[2-(4-methoxyphenyl)ethylamino]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)[NH2+]CCC4=CC=C(C=C4)OC

DOS

IR

Vibrations