Geometry & MOs

Info

ID:	165601
PubChem CID:	74574246
Reduced:	SO2N3C19H26 (1)
Stoich.:	AB2C3D19E26 (1)
Weight, g/mol:	332.119464
ΔH_f, kcal/mol:	-39.74
Dipole, Da:	1.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753276
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-methyl-2-(3-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CN1C(=O)N(C(=O)C12CC[NH+](CC2)C3CCSC3)CC4=CC=CC=C4

DOS

IR

Vibrations