Geometry & MOs

Info

ID:	239700
PubChem CID:	93166915
Reduced:	ClSN3O3C22H26 (1)
Stoich.:	ABC3D3E22F26 (1)
Weight, g/mol:	447.138341
ΔH_f, kcal/mol:	-71.92
Dipole, Da:	2.62
IP(EA), eV:	-9.08(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea

Drug info:

PubChemData

Smile

CCNC(=O)N(CC=C)CC(=O)N1CCC2=C([C@@H]1COC3=CC=C(C=C3)Cl)C=CS2

DOS

IR

Vibrations