Geometry & MOs

Info

ID:	236029
PubChem CID:	92711389
Reduced:	SN2O3C26H30 (1)
Stoich.:	AB2C3D26E30 (1)
Weight, g/mol:	448.182064
ΔH_f, kcal/mol:	-65.49
Dipole, Da:	5.47
IP(EA), eV:	-7.93(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[(7S)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCC1=C(SC2=C1CCN([C@@H]2C3=CC=CC=C3)CC(=O)NC4=CC(=C(C=C4)OC)OC)C

DOS

IR

Vibrations