Geometry & MOs

Info

ID:	188175
PubChem CID:	77677869
Reduced:	SN2O6C29H36 (1)
Stoich.:	AB2C6D29E36 (1)
Weight, g/mol:	463.165366
ΔH_f, kcal/mol:	-216.21
Dipole, Da:	8.38
IP(EA), eV:	-9.0(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-6-methyl-5-[5-[piperidin-4-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiophen-2-yl]-3H-pyridin-2-one

Drug info:

PubChemData

Smile

CCCCCOC1=C(C=CC(=C1)C2=CC=C(C=C2)OCCNC(C)(C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C

DOS

IR

Vibrations