Geometry & MOs

Info

ID:	140347
PubChem CID:	52685688
Reduced:	SN3O5C23H25 (1)
Stoich.:	AB3C5D23E25 (1)
Weight, g/mol:	457.146013
ΔH_f, kcal/mol:	-139.41
Dipole, Da:	4.48
IP(EA), eV:	-9.03(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-N-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

C1CS(=O)(=O)C[C@@H]1N2C(=O)CCC(=N2)C(=O)NCC3=CC(=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations