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

C17H13FNOS+ — CID 3318667

IUPAC11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
SMILESCOc1cccc2c3c(c[n+](C)c12)sc1cccc(F)c13
InChIInChI=1S/C17H13FNOS/c1-19-9-14-15(10-5-3-7-12(20-2)17(10)19)16-11(18)6-4-8-13(16)21-14/h3-9H,1-2H3/q+1
InChIKeyUASPZHVMQGQYHA-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.18
Rot. Bonds1

About 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium

11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium (PubChem CID 3318667) has the molecular formula C17H13FNOS+ and a molecular weight of 298.36 g/mol. Its IUPAC name is 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium.

Molecular Properties

Compound Name11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
PubChem CID3318667
Molecular FormulaC17H13FNOS+
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
SMILESCOc1cccc2c3c(c[n+](C)c12)sc1cccc(F)c13
InChIInChI=1S/C17H13FNOS/c1-19-9-14-15(10-5-3-7-12(20-2)17(10)19)16-11(18)6-4-8-13(16)21-14/h3-9H,1-2H3/q+1
InChIKeyUASPZHVMQGQYHA-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 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The IUPAC name of 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium (CID 3318667) is 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium.
What is the SMILES notation for 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The canonical SMILES for 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium is COc1cccc2c3c(c[n+](C)c12)sc1cccc(F)c13.
What is the InChIKey of 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
The InChIKey is UASPZHVMQGQYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FNOS/c1-19-9-14-15(10-5-3-7-12(20-2)17(10)19)16-11(18)6-4-8-13(16)21-14/h3-9H,1-2H3/q+1.
What are the key properties of 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium?
11-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 11-fluoro-4-methoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium is sourced from PubChem (CID 3318667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).