Geometry & MOs

Info

ID:	235333
PubChem CID:	92309450
Reduced:	ClOSN3C21H22 (1)
Stoich.:	ABCD3E21F22 (1)
Weight, g/mol:	409.182398
ΔH_f, kcal/mol:	1.61
Dipole, Da:	4.55
IP(EA), eV:	-8.76(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethoxyphenyl)-3-[(1S)-1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea

Drug info:

PubChemData

Smile

C[C@@H](C1=C(SC2=C1CCCC2)N3C=CC=C3)NC(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations