5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid

C20H21N3O5S — CID 16747687

IUPAC5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid
SMILESCOCCOCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1
InChIInChI=1S/C20H21N3O5S/c1-27-8-9-28-7-2-10-29-18-6-4-15(13-22-18)19(24)23-17-5-3-14(12-21)11-16(17)20(25)26/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyGYSOXTXXNBQBHP-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.05
Rot. Bonds11

About 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid

5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 16747687) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid
PubChem CID16747687
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid
SMILESCOCCOCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1
InChIInChI=1S/C20H21N3O5S/c1-27-8-9-28-7-2-10-29-18-6-4-15(13-22-18)19(24)23-17-5-3-14(12-21)11-16(17)20(25)26/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyGYSOXTXXNBQBHP-UHFFFAOYSA-N
XLogP3.05
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid (CID 16747687) is 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid is COCCOCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1.
What is the InChIKey of 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid?
The InChIKey is GYSOXTXXNBQBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-8-9-28-7-2-10-29-18-6-4-15(13-22-18)19(24)23-17-5-3-14(12-21)11-16(17)20(25)26/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid?
5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[6-[3-(2-methoxyethoxy)propylsulfanyl]pyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 16747687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).