Geometry & MOs

Info

ID:	427025
PubChem CID:	135155113
Reduced:	BrSF2N3O4C28H36 (1)
Stoich.:	ABC2D3E4F28G36 (1)
Weight, g/mol:	480.230745
ΔH_f, kcal/mol:	-242.09
Dipole, Da:	7.88
IP(EA), eV:	-9.56(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-3-[2-[2-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]thieno[3,2-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

Drug info:

PubChemData

Smile

CCCCCCOC1=CC=C(C=C1)S(=O)(=O)NC(C(=O)N2C3CCC2CC(C3)N)C(C4=CC=C(C=C4)Br)(F)F

DOS

IR

Vibrations