Geometry & MOs

Info

ID:	67356
PubChem CID:	46506337
Reduced:	BrClSO2N4H28C29 (1)
Stoich.:	ABCD2E4F28G29 (1)
Weight, g/mol:	477.135842
ΔH_f, kcal/mol:	-29.17
Dipole, Da:	3.21
IP(EA), eV:	-8.41(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C(=O)C2=C(C3=C(C(=C(N=C3S2)C)C(=O)NC4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Br)N)C

DOS

IR

Vibrations