Geometry & MOs

Info

ID:	66396
PubChem CID:	46504502
Reduced:	S2N5O5C28H31 (1)
Stoich.:	A2B5C5D28E31 (1)
Weight, g/mol:	559.192312
ΔH_f, kcal/mol:	-102.95
Dipole, Da:	2.42
IP(EA), eV:	-8.01(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C2=C(S1)N=CN(C2=O)CC(=O)N(C)CC3=CC=CC=C3)S(=O)(=O)N4CCN(CC4)C5=CC=CC=C5OC

DOS

IR

Vibrations