Geometry & MOs

Info

ID:	32939
PubChem CID:	7849657
Reduced:	NSO5H17C19 (1)
Stoich.:	ABC5D17E19 (1)
Weight, g/mol:	412.145678
ΔH_f, kcal/mol:	-128.01
Dipole, Da:	4.59
IP(EA), eV:	-9.25(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC2=NC=C(O2)C3=CC=CC=C3

DOS

IR

Vibrations