Geometry & MOs

Info

ID:

219978

PubChem CID:

85165107

Reduced:

N3O5H35C39 (1)

Stoich.:

A3B5C35D39 (1)

Weight, g/mol:

627.207293

ΔHf, kcal/mol:

-22.9

Dipole, Da:

6.12

IP(EA), eV:

 -8.92(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[5-[(butanoylamino)methyl]-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]acetate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)CCC(CCC4=CC=C(C=C4)OCC5=NC6=CC=CC=C6C=C5)ON=CC(=O)O

DOS

IR

Vibrations