Geometry & MOs

Info

ID:	42221
PubChem CID:	8149322
Reduced:	ClOSN3C20H22 (1)
Stoich.:	ABCD3E20F22 (1)
Weight, g/mol:	377.177313
ΔH_f, kcal/mol:	-6.14
Dipole, Da:	4.28
IP(EA), eV:	-8.75(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)CC2=NC3=C(C(=CS3)C4=CC=CC=C4Cl)C(=O)N2)C

DOS

IR

Vibrations