Geometry & MOs

Info

ID:

223890

PubChem CID:

85335708

Reduced:

SCl2N4O7C28H40 (1)

Stoich.:

AB2C4D7E28F40 (1)

Weight, g/mol:

650.248681

ΔHf, kcal/mol:

-308.85

Dipole, Da:

4.63

IP(EA), eV:

 -8.76(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

Drug info:

PubChemData

Smile

COC(=O)C(CCC(=O)N1CCC(CC1)CCN2CCOCC2)NC(=O)C3CCCN3S(=O)(=O)C4=CC(=CC(=C4)Cl)Cl

DOS

IR

Vibrations