Geometry & MOs

Info

ID:	302092
PubChem CID:	124349487
Reduced:	ClFSN2O4C21H22 (1)
Stoich.:	ABCD2E4F21G22 (1)
Weight, g/mol:	464.117271
ΔH_f, kcal/mol:	-162.11
Dipole, Da:	3.83
IP(EA), eV:	-9.0(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(2-methoxyphenyl)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=C(C=C4)F)Cl

DOS

IR

Vibrations