Geometry & MOs

Info

ID:	33305
PubChem CID:	7885887
Reduced:	S2O3N4C16H18 (1)
Stoich.:	A2B3C4D16E18 (1)
Weight, g/mol:	367.081305
ΔH_f, kcal/mol:	-79.77
Dipole, Da:	5.71
IP(EA), eV:	-8.47(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)N3CCNC3=O)CC=C)C

DOS

IR

Vibrations