Geometry & MOs

Info

ID:	143844
PubChem CID:	53268586
Reduced:	BrClSN2O3H18C26 (1)
Stoich.:	ABCD2E3F18G26 (1)
Weight, g/mol:	434.02998
ΔH_f, kcal/mol:	-5.37
Dipole, Da:	3.65
IP(EA), eV:	-8.87(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(3-bromo-5-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-7-methyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C2=NC3=C(C=C(S3)C4=CC=CC=C4)C(=O)N2)Br)OCC5=CC=CC=C5Cl

DOS

IR

Vibrations