Geometry & MOs

Info

ID:	41958
PubChem CID:	8147929
Reduced:	SN3O3C23H23 (1)
Stoich.:	AB3C3D23E23 (1)
Weight, g/mol:	393.114713
ΔH_f, kcal/mol:	-32.58
Dipole, Da:	4.79
IP(EA), eV:	-8.66(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)OC

DOS

IR

Vibrations