Geometry & MOs

Info

ID:	42323
PubChem CID:	8149435
Reduced:	SN3O4C21H26 (1)
Stoich.:	AB3C4D21E26 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-59.47
Dipole, Da:	5.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752275
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+](C)CCCNC1=C(N=C(O1)C2=CC=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations