Geometry & MOs

Info

ID:

168960

PubChem CID:

75046046

Reduced:

SN3O20C55H85 (2)

Stoich.:

AB3C20D55E85 (2)

Weight, g/mol:

423.100125

ΔHf, kcal/mol:

-1813.66

Dipole, Da:

14.59

IP(EA), eV:

 -8.62(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-2,3-dihydrothiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)OCCN(C)C(=O)C6=CC=CC=C6C7=C8C=C9C(=[N+](C(C=C9CS(=O)(=O)[O-])(C)C)C)C=C8OC1=C7C=C2C(=C1)N(C(C=C2CS(=O)(=O)O)(C)C)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O

DOS

IR

Vibrations