Geometry & MOs

Info

ID:	41947
PubChem CID:	8147897
Reduced:	OSN3H19C22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	375.140533
ΔH_f, kcal/mol:	59.11
Dipole, Da:	4.37
IP(EA), eV:	-8.81(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations