Geometry & MOs

Info

ID:	157542
PubChem CID:	56435638
Reduced:	O3N6C26H36 (1)
Stoich.:	A3B6C26D36 (1)
Weight, g/mol:	413.188546
ΔH_f, kcal/mol:	-92.92
Dipole, Da:	6.54
IP(EA), eV:	-8.63(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-ditert-butylpyrazol-3-yl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CC(C)CN1C2=C(C(=CC(=N2)C3CC3)C(=O)NC4=CC(=NN4C(C)(C)C)C(C)(C)C)C(=O)NC1=O

DOS

IR

Vibrations