Geometry & MOs

Info

ID:	178247
PubChem CID:	76303442
Reduced:	NSO7C22H27 (1)
Stoich.:	ABC7D22E27 (1)
Weight, g/mol:	464.16489
ΔH_f, kcal/mol:	-228.28
Dipole, Da:	2.4
IP(EA), eV:	-8.87(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)OC1=CC=C(C=C1)CNS(=O)(=O)C2=CC(=CC(=C2OC)OC)C=CC(=O)OC

DOS

IR

Vibrations