Geometry & MOs

Info

ID:	152204
PubChem CID:	56311083
Reduced:	SN2Cl3O3C18H19 (1)
Stoich.:	AB2C3D3E18F19 (1)
Weight, g/mol:	470.162391
ΔH_f, kcal/mol:	-81.24
Dipole, Da:	4.24
IP(EA), eV:	-7.91(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCC(C2)CNS(=O)(=O)C3=C(C=C(C=C3Cl)Cl)Cl

DOS

IR

Vibrations