Geometry & MOs

Info

ID:	66404
PubChem CID:	46504517
Reduced:	S2N5O5C26H35 (1)
Stoich.:	A2B5C5D26E35 (1)
Weight, g/mol:	636.218861
ΔH_f, kcal/mol:	-148.62
Dipole, Da:	4.9
IP(EA), eV:	-7.89(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methylthieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCCN(CC)C(=O)CN1C=NC2=C(C1=O)C(=C(S2)C)S(=O)(=O)N3CCN(CC3)C4=CC=CC=C4OC

DOS

IR

Vibrations