3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid

C19H13NO2S — CID 878679

IUPAC3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid
SMILESCc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1
InChIInChI=1S/C19H13NO2S/c1-11-8-9-23-18(11)16-10-14(19(21)22)17-13-5-3-2-4-12(13)6-7-15(17)20-16/h2-10H,1H3,(H,21,22)
InChIKeyLLROHWVUIUDROT-UHFFFAOYSA-N
MW319.39 g/mol
LogP5.12
Rot. Bonds2

About 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid

3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid (PubChem CID 878679) has the molecular formula C19H13NO2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid
PubChem CID878679
Molecular FormulaC19H13NO2S
Molecular Weight319.39 g/mol
Exact Mass319.07
IUPAC Name3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid
SMILESCc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1
InChIInChI=1S/C19H13NO2S/c1-11-8-9-23-18(11)16-10-14(19(21)22)17-13-5-3-2-4-12(13)6-7-15(17)20-16/h2-10H,1H3,(H,21,22)
InChIKeyLLROHWVUIUDROT-UHFFFAOYSA-N
XLogP5.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid?
The IUPAC name of 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid (CID 878679) is 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid?
The canonical SMILES for 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid is Cc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1.
What is the InChIKey of 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid?
The InChIKey is LLROHWVUIUDROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c1-11-8-9-23-18(11)16-10-14(19(21)22)17-13-5-3-2-4-12(13)6-7-15(17)20-16/h2-10H,1H3,(H,21,22).
What are the key properties of 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid?
3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid has a molecular weight of 319.39 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)benzo[f]quinoline-1-carboxylic acid is sourced from PubChem (CID 878679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).