6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline

C16H9ClFNOS — CID 171987133

IUPAC6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline
SMILESCOc1ccc2nc(Cl)c3sc4cc(F)ccc4c3c2c1
InChIInChI=1S/C16H9ClFNOS/c1-20-9-3-5-12-11(7-9)14-10-4-2-8(18)6-13(10)21-15(14)16(17)19-12/h2-7H,1H3
InChIKeyIRFSWRRHXHIEQO-UHFFFAOYSA-N
MW317.77 g/mol
LogP5.40
Rot. Bonds1

About 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline

6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline (PubChem CID 171987133) has the molecular formula C16H9ClFNOS and a molecular weight of 317.77 g/mol. Its IUPAC name is 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline
PubChem CID171987133
Molecular FormulaC16H9ClFNOS
Molecular Weight317.77 g/mol
Exact Mass317.01
IUPAC Name6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline
SMILESCOc1ccc2nc(Cl)c3sc4cc(F)ccc4c3c2c1
InChIInChI=1S/C16H9ClFNOS/c1-20-9-3-5-12-11(7-9)14-10-4-2-8(18)6-13(10)21-15(14)16(17)19-12/h2-7H,1H3
InChIKeyIRFSWRRHXHIEQO-UHFFFAOYSA-N
XLogP5.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline (CID 171987133) is 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline is COc1ccc2nc(Cl)c3sc4cc(F)ccc4c3c2c1.
What is the InChIKey of 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is IRFSWRRHXHIEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNOS/c1-20-9-3-5-12-11(7-9)14-10-4-2-8(18)6-13(10)21-15(14)16(17)19-12/h2-7H,1H3.
What are the key properties of 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline?
6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 317.77 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-fluoro-2-methoxy-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 171987133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).