Geometry & MOs

Info

ID:	85966
PubChem CID:	49880692
Reduced:	SO3N4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	532.108641
ΔH_f, kcal/mol:	-31.84
Dipole, Da:	3.35
IP(EA), eV:	-8.71(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 3-methyl-5-[[2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations