Geometry & MOs

Info

ID:	42607
PubChem CID:	8149765
Reduced:	ClFSN3O3H17C18 (1)
Stoich.:	ABCD3E3F17G18 (1)
Weight, g/mol:	409.066319
ΔH_f, kcal/mol:	-140.9
Dipole, Da:	0.85
IP(EA), eV:	-9.13(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)NC3=CC(=C(C=C3)F)Cl)C

DOS

IR

Vibrations