Geometry & MOs

Info

ID:	42207
PubChem CID:	8149306
Reduced:	OS2N3C16H20 (1)
Stoich.:	AB2C3D16E20 (1)
Weight, g/mol:	333.096955
ΔH_f, kcal/mol:	24.54
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754762
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC[NH2+][C@@H](C)C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1

DOS

IR

Vibrations