Geometry & MOs

Info

ID:	166976
PubChem CID:	74760475
Reduced:	OF2N2C18H19 (1)
Stoich.:	AB2C2D18E19 (1)
Weight, g/mol:	431.070655
ΔH_f, kcal/mol:	-74.93
Dipole, Da:	7.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771236
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-amino-2-[3-(4-chlorophenyl)prop-2-enoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C1CC([NH+](C1)CC(=O)NC2=CC(=CC(=C2)F)F)C3=CC=CC=C3

DOS

IR

Vibrations