Geometry & MOs

Info

ID:

221594

PubChem CID:

85285415

Reduced:

O5N6H24C28 (1)

Stoich.:

A5B6C24D28 (1)

Weight, g/mol:

526.123229

ΔHf, kcal/mol:

-62.14

Dipole, Da:

5.08

IP(EA), eV:

 -9.11(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(2-oxopropoxy)phenyl]-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]acetic acid

Drug info:

PubChemData

Smile

COC(=O)C(CCCN1C(=O)C2=CC=CC=C2C1=O)NC(=O)C3=CC=C(C=C3)C=CC4=CN=C(C(=N4)C#N)N

DOS

IR

Vibrations