Geometry & MOs

Info

ID:	67415
PubChem CID:	46506429
Reduced:	SN2O2C21H22 (1)
Stoich.:	AB2C2D21E22 (1)
Weight, g/mol:	407.097349
ΔH_f, kcal/mol:	-23.18
Dipole, Da:	4.56
IP(EA), eV:	-8.44(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,2-dimethoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)butanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCC(=CC2)C3=CC=CC=C3

DOS

IR

Vibrations