Geometry & MOs

Info

ID:	133630
PubChem CID:	51565579
Reduced:	FN2O4C23H30 (1)
Stoich.:	AB2C4D23E30 (1)
Weight, g/mol:	399.107519
ΔH_f, kcal/mol:	-152.46
Dipole, Da:	2.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754785
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(2,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC2=C(C=C1)OCCCO2)NC(=O)C[NH2+]CCOC3=CC=CC=C3F

DOS

IR

Vibrations