Geometry & MOs

Info

ID:	307686
PubChem CID:	125308096
Reduced:	N2S2O3C27H28 (1)
Stoich.:	A2B2C3D27E28 (1)
Weight, g/mol:	492.154135
ΔH_f, kcal/mol:	-43.4
Dipole, Da:	5.79
IP(EA), eV:	-8.51(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R,3S)-2-[[2-[[(2S)-2-phenyl-2H-indol-3-yl]sulfanyl]acetyl]amino]-2,3,4,5,6,7-hexahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1[C@H](SC2=C1CCCC2)NC(=O)CSC3=C4C=CC=CC4=N[C@@H]3C5=CC=CC=C5

DOS

IR

Vibrations