Geometry & MOs

Info

ID:	77488
PubChem CID:	49648460
Reduced:	ClSN3O3C18H18 (1)
Stoich.:	ABC3D3E18F18 (1)
Weight, g/mol:	400.091535
ΔH_f, kcal/mol:	-56.87
Dipole, Da:	1.84
IP(EA), eV:	-8.7(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

Drug info:

PubChemData

Smile

C1COCCN1C2=NC=C(C(=N2)C(=O)OC3CSCC4=CC=CC=C34)Cl

DOS

IR

Vibrations