Geometry & MOs

Info

ID:	302126
PubChem CID:	124349640
Reduced:	N2S2O3C20H24 (1)
Stoich.:	A2B2C3D20E24 (1)
Weight, g/mol:	404.122835
ΔH_f, kcal/mol:	-84.0
Dipole, Da:	2.33
IP(EA), eV:	-9.21(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7aS)-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)CCC4=CC=CS4)C

DOS

IR

Vibrations