Geometry & MOs

Info

ID:	152775
PubChem CID:	56311842
Reduced:	BrN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	498.193691
ΔH_f, kcal/mol:	-87.97
Dipole, Da:	3.26
IP(EA), eV:	-8.59(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[1-[4-(4-methoxycarbonylphenyl)-2-methylpiperazin-1-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C=C2)Br)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations