Geometry & MOs

Info

ID:	42776
PubChem CID:	8149990
Reduced:	ClOSN3H18C21 (1)
Stoich.:	ABCD3E18F21 (1)
Weight, g/mol:	385.146013
ΔH_f, kcal/mol:	27.98
Dipole, Da:	3.35
IP(EA), eV:	-8.82(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1S)-1-(3-ethylanilino)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)NCC2=NC3=C(C(=CS3)C4=CC=CC=C4Cl)C(=O)N2

DOS

IR

Vibrations