Geometry & MOs

Info

ID:	42606
PubChem CID:	8149764
Reduced:	ClFOSN3H13C16 (1)
Stoich.:	ABCDE3F13G16 (1)
Weight, g/mol:	409.066319
ΔH_f, kcal/mol:	-33.57
Dipole, Da:	3.24
IP(EA), eV:	-8.82(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CNC4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations