Geometry & MOs

Info

ID:	42739
PubChem CID:	8149936
Reduced:	OS2N3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	359.112605
ΔH_f, kcal/mol:	19.8
Dipole, Da:	14.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.936603
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations