Geometry & MOs

Info

ID:	302093
PubChem CID:	124349491
Reduced:	ClSN2O5C22H25 (1)
Stoich.:	ABC2D5E22F25 (1)
Weight, g/mol:	494.127836
ΔH_f, kcal/mol:	-154.18
Dipole, Da:	8.02
IP(EA), eV:	-9.04(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3N(CC2=O)CCC4=CC=CC=C4OC)Cl

DOS

IR

Vibrations