9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium

C17H13FNOS+ — CID 4097776

IUPAC9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
SMILESCOc1cccc2c3c(c[n+](C)c12)sc1cc(F)ccc13
InChIInChI=1S/C17H13FNOS/c1-19-9-15-16(11-7-6-10(18)8-14(11)21-15)12-4-3-5-13(20-2)17(12)19/h3-9H,1-2H3/q+1
InChIKeyGCBJLDLZNKCNLP-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.18
Rot. Bonds1

About 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium

9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium (PubChem CID 4097776) has the molecular formula C17H13FNOS+ and a molecular weight of 298.36 g/mol. Its IUPAC name is 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium.

Molecular Properties

Compound Name9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
PubChem CID4097776
Molecular FormulaC17H13FNOS+
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
SMILESCOc1cccc2c3c(c[n+](C)c12)sc1cc(F)ccc13
InChIInChI=1S/C17H13FNOS/c1-19-9-15-16(11-7-6-10(18)8-14(11)21-15)12-4-3-5-13(20-2)17(12)19/h3-9H,1-2H3/q+1
InChIKeyGCBJLDLZNKCNLP-UHFFFAOYSA-N
XLogP4.18
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The IUPAC name of 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium (CID 4097776) is 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium.
What is the SMILES notation for 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The canonical SMILES for 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium is COc1cccc2c3c(c[n+](C)c12)sc1cc(F)ccc13.
What is the InChIKey of 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The InChIKey is GCBJLDLZNKCNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FNOS/c1-19-9-15-16(11-7-6-10(18)8-14(11)21-15)12-4-3-5-13(20-2)17(12)19/h3-9H,1-2H3/q+1.
What are the key properties of 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium has a molecular weight of 298.36 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium is sourced from PubChem (CID 4097776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).