Geometry & MOs

Info

ID:	193029
PubChem CID:	78337565
Reduced:	Cl2N2F3O3H19C21 (1)
Stoich.:	A2B2C3D3E19F21 (1)
Weight, g/mol:	449.123169
ΔH_f, kcal/mol:	-239.51
Dipole, Da:	3.25
IP(EA), eV:	-8.6(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC2CC(NC(=O)N2)C(F)(F)F)OCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations