Geometry & MOs

Info

ID:	140980
PubChem CID:	52794424
Reduced:	BrN2O2C16H17 (1)
Stoich.:	AB2C2D16E17 (1)
Weight, g/mol:	363.161663
ΔH_f, kcal/mol:	-50.43
Dipole, Da:	4.72
IP(EA), eV:	-8.98(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4,5-dimethyl-2-[[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]thiophene-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]([C@@H](C1=CC=C(C=C1)Br)O)NC(=O)NC2=CC=CC=C2

DOS

IR

Vibrations