8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine

C13H12FN3O2S — CID 83164303

IUPAC8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine
SMILESNc1cc(F)c(NC2C=CS(=O)(=O)C2)c2ncccc12
InChIInChI=1S/C13H12FN3O2S/c14-10-6-11(15)9-2-1-4-16-12(9)13(10)17-8-3-5-20(18,19)7-8/h1-6,8,17H,7,15H2
InChIKeyQMPFQFBWBOAKBY-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.68
Rot. Bonds2

About 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine

8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine (PubChem CID 83164303) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine
PubChem CID83164303
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine
SMILESNc1cc(F)c(NC2C=CS(=O)(=O)C2)c2ncccc12
InChIInChI=1S/C13H12FN3O2S/c14-10-6-11(15)9-2-1-4-16-12(9)13(10)17-8-3-5-20(18,19)7-8/h1-6,8,17H,7,15H2
InChIKeyQMPFQFBWBOAKBY-UHFFFAOYSA-N
XLogP1.68
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine?
The IUPAC name of 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine (CID 83164303) is 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine?
The canonical SMILES for 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine is Nc1cc(F)c(NC2C=CS(=O)(=O)C2)c2ncccc12.
What is the InChIKey of 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine?
The InChIKey is QMPFQFBWBOAKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c14-10-6-11(15)9-2-1-4-16-12(9)13(10)17-8-3-5-20(18,19)7-8/h1-6,8,17H,7,15H2.
What are the key properties of 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine?
8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine has a molecular weight of 293.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-7-fluoroquinoline-5,8-diamine is sourced from PubChem (CID 83164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).