Geometry & MOs

Info

ID:	56446
PubChem CID:	17425477
Reduced:	ClFN2O2H12C16 (1)
Stoich.:	ABC2D2E12F16 (1)
Weight, g/mol:	445.18577
ΔH_f, kcal/mol:	-74.41
Dipole, Da:	4.96
IP(EA), eV:	-9.24(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)CN2C=NC3=C(C2=O)C=CC(=C3)F

DOS

IR

Vibrations