Geometry & MOs

Info

ID:	42232
PubChem CID:	8149334
Reduced:	OS2N3C19H24 (1)
Stoich.:	AB2C3D19E24 (1)
Weight, g/mol:	373.128255
ΔH_f, kcal/mol:	13.19
Dipole, Da:	16.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.938876
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations