3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid

C17H17NO4S — CID 58092870

IUPAC3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)sc2c1c(=O)n(C)c1ccccc21
InChIInChI=1S/C17H17NO4S/c1-3-4-9-22-13-12-14(23-15(13)17(20)21)10-7-5-6-8-11(10)18(2)16(12)19/h5-8H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyMCPFZFDRJLFILU-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.63
Rot. Bonds5

About 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid

3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid (PubChem CID 58092870) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid
PubChem CID58092870
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)sc2c1c(=O)n(C)c1ccccc21
InChIInChI=1S/C17H17NO4S/c1-3-4-9-22-13-12-14(23-15(13)17(20)21)10-7-5-6-8-11(10)18(2)16(12)19/h5-8H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyMCPFZFDRJLFILU-UHFFFAOYSA-N
XLogP3.63
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid (CID 58092870) is 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid is CCCCOc1c(C(=O)O)sc2c1c(=O)n(C)c1ccccc21.
What is the InChIKey of 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is MCPFZFDRJLFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-4-9-22-13-12-14(23-15(13)17(20)21)10-7-5-6-8-11(10)18(2)16(12)19/h5-8H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid?
3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 58092870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).