Geometry & MOs

Info

ID:	175098
PubChem CID:	75855760
Reduced:	ClOS2N4C18H19 (1)
Stoich.:	ABC2D4E18F19 (1)
Weight, g/mol:	399.107519
ΔH_f, kcal/mol:	35.76
Dipole, Da:	4.18
IP(EA), eV:	-8.99(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NCCC1=CC=CS1)SC2=NN=C(N2C)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations