2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid

C13H11NO4S — CID 3731867

IUPAC2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid
SMILESCOc1ccc2nc(SCC(=O)O)c(C=O)cc2c1
InChIInChI=1S/C13H11NO4S/c1-18-10-2-3-11-8(5-10)4-9(6-15)13(14-11)19-7-12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyVDHAXZSRBIEISQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid

2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid (PubChem CID 3731867) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid
PubChem CID3731867
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid
SMILESCOc1ccc2nc(SCC(=O)O)c(C=O)cc2c1
InChIInChI=1S/C13H11NO4S/c1-18-10-2-3-11-8(5-10)4-9(6-15)13(14-11)19-7-12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyVDHAXZSRBIEISQ-UHFFFAOYSA-N
XLogP2.23
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid (CID 3731867) is 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid is COc1ccc2nc(SCC(=O)O)c(C=O)cc2c1.
What is the InChIKey of 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid?
The InChIKey is VDHAXZSRBIEISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-10-2-3-11-8(5-10)4-9(6-15)13(14-11)19-7-12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid?
2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid has a molecular weight of 277.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-6-methoxyquinolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 3731867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).