Geometry & MOs

Info

ID:	40359
PubChem CID:	8143990
Reduced:	ClSO2N4C20H24 (1)
Stoich.:	ABC2D4E20F24 (1)
Weight, g/mol:	418.123025
ΔH_f, kcal/mol:	-26.41
Dipole, Da:	13.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816188
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-N,N-diethylacetamide

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C[NH+](C)CC1=NC2=C(C(=CS2)C3=CC=C(C=C3)Cl)C(=O)N1

DOS

IR

Vibrations