Geometry & MOs

Info

ID:

167710

PubChem CID:

74860970

Reduced:

SN4O7C22H31 (1)

Stoich.:

AB4C7D22E31 (1)

Weight, g/mol:

483.122124

ΔHf, kcal/mol:

-266.97

Dipole, Da:

5.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754259

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C(C)C)N

DOS

IR

Vibrations