Geometry & MOs

Info

ID:	41961
PubChem CID:	8147942
Reduced:	SN3O3H21C22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	421.146013
ΔH_f, kcal/mol:	-27.97
Dipole, Da:	7.43
IP(EA), eV:	-8.62(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-methoxy-3-propoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1OC)/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations