Geometry & MOs

Info

ID:	137064
PubChem CID:	52147994
Reduced:	SO2N3C18H25 (1)
Stoich.:	AB2C3D18E25 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	-85.13
Dipole, Da:	5.21
IP(EA), eV:	-8.16(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-3-[(4-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]benzamide

Drug info:

PubChemData

Smile

CC(C)N1C(=O)C2=C(N=C1NC[C@@H]3CCCO3)SC4=C2CCCC4

DOS

IR

Vibrations