Geometry & MOs

Info

ID:	140649
PubChem CID:	52736183
Reduced:	F3O3N6H19C20 (1)
Stoich.:	A3B3C6D19E20 (1)
Weight, g/mol:	397.048959
ΔH_f, kcal/mol:	-111.26
Dipole, Da:	4.96
IP(EA), eV:	-9.54(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-phenyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

CNC(=O)C1=CC(=C(C=C1)N2CCC[C@@H](C2)C3=NN=C4N3C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations