Geometry & MOs

Info

ID:	33988
PubChem CID:	7889295
Reduced:	S2N3O3H15C17 (1)
Stoich.:	A2B3C3D15E17 (1)
Weight, g/mol:	355.081305
ΔH_f, kcal/mol:	-36.48
Dipole, Da:	1.12
IP(EA), eV:	-8.32(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC2=C(C=C1)OCCO2)SC3=NC=NC4=C3C=CS4

DOS

IR

Vibrations