Geometry & MOs

Info

ID:	193267
PubChem CID:	78366588
Reduced:	SO2N5C23H33 (1)
Stoich.:	AB2C5D23E33 (1)
Weight, g/mol:	456.0177
ΔH_f, kcal/mol:	-50.93
Dipole, Da:	4.02
IP(EA), eV:	-8.73(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C2NN=C(N2C3CCCCC3C1=O)SCC(=O)N(C)CC4=CC=CC=C4C

DOS

IR

Vibrations