Geometry & MOs

Info

ID:	157932
PubChem CID:	56459055
Reduced:	SO3N5C20H21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	400.13176
ΔH_f, kcal/mol:	-38.28
Dipole, Da:	1.11
IP(EA), eV:	-8.51(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-1H-pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)C(=O)N)NC(=O)C2=CC(=C(S2)N3CCOCC3)C4=CC=CC=C4

DOS

IR

Vibrations