Geometry & MOs

Info

ID:	42104
PubChem CID:	8149191
Reduced:	OS2N3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	359.112605
ΔH_f, kcal/mol:	21.5
Dipole, Da:	12.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845157
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations