8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine

C13H14FN3O2S — CID 83174233

IUPAC8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine
SMILESNc1cc(F)c(NC2CCS(=O)(=O)C2)c2ncccc12
InChIInChI=1S/C13H14FN3O2S/c14-10-6-11(15)9-2-1-4-16-12(9)13(10)17-8-3-5-20(18,19)7-8/h1-2,4,6,8,17H,3,5,7,15H2
InChIKeyDHSJHNPHWQIFDB-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.56
Rot. Bonds2

About 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine

8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine (PubChem CID 83174233) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine
PubChem CID83174233
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine
SMILESNc1cc(F)c(NC2CCS(=O)(=O)C2)c2ncccc12
InChIInChI=1S/C13H14FN3O2S/c14-10-6-11(15)9-2-1-4-16-12(9)13(10)17-8-3-5-20(18,19)7-8/h1-2,4,6,8,17H,3,5,7,15H2
InChIKeyDHSJHNPHWQIFDB-UHFFFAOYSA-N
XLogP1.56
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.56
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-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine?
The IUPAC name of 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine (CID 83174233) is 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine?
The canonical SMILES for 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine is Nc1cc(F)c(NC2CCS(=O)(=O)C2)c2ncccc12.
What is the InChIKey of 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine?
The InChIKey is DHSJHNPHWQIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-10-6-11(15)9-2-1-4-16-12(9)13(10)17-8-3-5-20(18,19)7-8/h1-2,4,6,8,17H,3,5,7,15H2.
What are the key properties of 8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine?
8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine has a molecular weight of 295.34 g/mol, XLogP of 1.56, 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-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine is sourced from PubChem (CID 83174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).