Geometry & MOs

Info

ID:	239641
PubChem CID:	93166835
Reduced:	ClSN3O3C23H30 (1)
Stoich.:	ABC3D3E23F30 (1)
Weight, g/mol:	477.185291
ΔH_f, kcal/mol:	-107.82
Dipole, Da:	5.94
IP(EA), eV:	-8.91(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-butan-2-yl]-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations