Geometry & MOs

Info

ID:	41989
PubChem CID:	8148065
Reduced:	SN3O4H15C19 (1)
Stoich.:	AB3C4D15E19 (1)
Weight, g/mol:	415.057982
ΔH_f, kcal/mol:	-45.61
Dipole, Da:	4.74
IP(EA), eV:	-8.88(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)/C(=C/C3=CC4=C(C(=C3)OC)OCO4)/C#N)C

DOS

IR

Vibrations