Geometry & MOs

Info

ID:	302125
PubChem CID:	124349638
Reduced:	SN2O5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	404.122835
ΔH_f, kcal/mol:	-147.45
Dipole, Da:	2.63
IP(EA), eV:	-8.95(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7aR)-4-(3,5-dimethylphenyl)-6,6-dioxo-1-(2-thiophen-2-ylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(CC2=O)CC4=CC5=C(C=C4)OCO5)C

DOS

IR

Vibrations