Geometry & MOs

Info

ID:	41957
PubChem CID:	8147923
Reduced:	ClOSN4H20C21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	421.146013
ΔH_f, kcal/mol:	50.44
Dipole, Da:	6.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767918
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-methoxy-4-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

C1CC[NH+]([C@H](C1)C2=NC3=CC=CC=C3S2)CC4=NC(=O)C5=C(N4)C=C(C=C5)Cl

DOS

IR

Vibrations