Geometry & MOs

Info

ID:	133537
PubChem CID:	51543645
Reduced:	FSO3N4C23H37 (1)
Stoich.:	ABC3D4E23F37 (1)
Weight, g/mol:	456.128983
ΔH_f, kcal/mol:	-180.69
Dipole, Da:	3.09
IP(EA), eV:	-8.7(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(ethylcarbamoyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC(C)CCN1C(=O)C2CCCCC2N3C1=NN=C3SC[C@@H](COC4CCC(CC4)F)O

DOS

IR

Vibrations