Geometry & MOs

Info

ID:	137858
PubChem CID:	52273636
Reduced:	SN2O2C16H20 (1)
Stoich.:	AB2C2D16E20 (1)
Weight, g/mol:	402.99901
ΔH_f, kcal/mol:	-53.99
Dipole, Da:	4.43
IP(EA), eV:	-8.64(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(2-bromophenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCC[C@H]2C3=CC=CN3)C

DOS

IR

Vibrations