Geometry & MOs

Info

ID:	37828
PubChem CID:	8024932
Reduced:	ON3C20H22 (1)
Stoich.:	AB3C20D22 (1)
Weight, g/mol:	383.097349
ΔH_f, kcal/mol:	74.91
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757827
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OCC[NH2+]CC2=CN(C3=CC=CC=C32)CCC#N

DOS

IR

Vibrations