Geometry & MOs

Info

ID:	42775
PubChem CID:	8149989
Reduced:	OSN3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	395.085911
ΔH_f, kcal/mol:	-21.72
Dipole, Da:	2.39
IP(EA), eV:	-8.59(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-chlorophenyl)-2-[(3-ethylanilino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N[C@H](C)C2=NC3=C(C4=C(S3)C[C@H](CC4)C)C(=O)N2

DOS

IR

Vibrations