Geometry & MOs

Info

ID:	56492
PubChem CID:	17435903
Reduced:	ClOSN5C18H22 (1)
Stoich.:	ABCD5E18F22 (1)
Weight, g/mol:	314.072513
ΔH_f, kcal/mol:	39.38
Dipole, Da:	2.23
IP(EA), eV:	-8.65(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzodioxol-5-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NN=C(N2C3CC3)SCC(=O)NCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations