Geometry & MOs

Info

ID:	42768
PubChem CID:	8149977
Reduced:	ClSO2N3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	403.112126
ΔH_f, kcal/mol:	-54.02
Dipole, Da:	3.09
IP(EA), eV:	-8.56(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1R)-1-(3-chloro-4-methoxyanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NC4=CC(=C(C=C4)OC)Cl

DOS

IR

Vibrations