Geometry & MOs

Info

ID:	62813
PubChem CID:	26736996
Reduced:	SN3O5C16H17 (1)
Stoich.:	AB3C5D16E17 (1)
Weight, g/mol:	459.128649
ΔH_f, kcal/mol:	-125.63
Dipole, Da:	9.46
IP(EA), eV:	-8.39(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)OC

DOS

IR

Vibrations