9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one

C20H13FN2O2S — CID 123620320

IUPAC9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
SMILES[C-]#[N+]Cc1ccc(-c2c(CO)ccc3[nH]c(=O)c4sccc4c23)cc1F
InChIInChI=1S/C20H13FN2O2S/c1-22-9-12-3-2-11(8-15(12)21)17-13(10-24)4-5-16-18(17)14-6-7-26-19(14)20(25)23-16/h2-8,24H,9-10H2,(H,23,25)
InChIKeyFPSRLMLHUFISQS-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.46
Rot. Bonds3

About 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one

9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 123620320) has the molecular formula C20H13FN2O2S and a molecular weight of 364.40 g/mol. Its IUPAC name is 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
PubChem CID123620320
Molecular FormulaC20H13FN2O2S
Molecular Weight364.40 g/mol
Exact Mass364.07
IUPAC Name9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
SMILES[C-]#[N+]Cc1ccc(-c2c(CO)ccc3[nH]c(=O)c4sccc4c23)cc1F
InChIInChI=1S/C20H13FN2O2S/c1-22-9-12-3-2-11(8-15(12)21)17-13(10-24)4-5-16-18(17)14-6-7-26-19(14)20(25)23-16/h2-8,24H,9-10H2,(H,23,25)
InChIKeyFPSRLMLHUFISQS-UHFFFAOYSA-N
XLogP4.46
TPSA57.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one (CID 123620320) is 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one is [C-]#[N+]Cc1ccc(-c2c(CO)ccc3[nH]c(=O)c4sccc4c23)cc1F.
What is the InChIKey of 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is FPSRLMLHUFISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O2S/c1-22-9-12-3-2-11(8-15(12)21)17-13(10-24)4-5-16-18(17)14-6-7-26-19(14)20(25)23-16/h2-8,24H,9-10H2,(H,23,25).
What are the key properties of 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 364.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-fluoro-4-(isocyanomethyl)phenyl]-8-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 123620320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).