Geometry & MOs

Info

ID:	67601
PubChem CID:	46506796
Reduced:	BrN2S2O7H17C18 (1)
Stoich.:	AB2C2D7E17F18 (1)
Weight, g/mol:	507.180347
ΔH_f, kcal/mol:	-219.94
Dipole, Da:	7.82
IP(EA), eV:	-8.5(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2C(=C(NC(=O)N2)CS(=O)(=O)C3=CC=C(S3)Br)C(=O)OC)O

DOS

IR

Vibrations