Geometry & MOs

Info

ID:	60871
PubChem CID:	26702759
Reduced:	BrSN2O3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	453.055005
ΔH_f, kcal/mol:	-45.23
Dipole, Da:	4.67
IP(EA), eV:	-9.15(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-chlorobenzoyl)amino]phenyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1Br)OC)C(=O)N2CCC[C@H]2C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations