Geometry & MOs

Info

ID:	449591
PubChem CID:	135299928
Reduced:	ClSO3N8C33H35 (1)
Stoich.:	ABC3D8E33F35 (1)
Weight, g/mol:	396.117546
ΔH_f, kcal/mol:	30.8
Dipole, Da:	6.43
IP(EA), eV:	-9.08(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-7-(3-methylbut-1-ynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCN(CC4)C(=O)OC(C)(C)C)C5=CC=C(C=C5)Cl)C#CC6=CN=CN6C

DOS

IR

Vibrations