Geometry & MOs

Info

ID:	239717
PubChem CID:	93166933
Reduced:	ClSN3O3C25H34 (1)
Stoich.:	ABC3D3E25F34 (1)
Weight, g/mol:	463.169641
ΔH_f, kcal/mol:	-124.71
Dipole, Da:	0.82
IP(EA), eV:	-8.82(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC[C@@H]2C3=C(CCN2C(=O)CN(C(C)C)C(=O)NC(C)(C)C)SC=C3)Cl

DOS

IR

Vibrations