Geometry & MOs

Info

ID:	33320
PubChem CID:	7885952
Reduced:	FN2O2S2H19C20 (1)
Stoich.:	AB2C2D2E19F20 (1)
Weight, g/mol:	418.149718
ΔH_f, kcal/mol:	-64.32
Dipole, Da:	2.26
IP(EA), eV:	-8.72(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=N2)S[C@@H](C)C(=O)C3=CC=C(C=C3)F)CC=C)C

DOS

IR

Vibrations