4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid

C20H19N3O3S — CID 23830489

About 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid

4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 23830489) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
• PubChem CID: 23830489
• Molecular Formula: C20H19N3O3S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.11
• IUPAC Name: 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
• SMILES: CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C20H19N3O3S/c1-12(18(24)22-16-8-6-13(7-9-16)20(25)26)27-19-15(11-21)10-14-4-2-3-5-17(14)23-19/h6-10,12H,2-5H2,1H3,(H,22,24)(H,25,26)
• InChIKey: BKEBMCNQXVXSGI-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid?

The IUPAC name of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid (CID 23830489) is 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid.

What is the SMILES notation for 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid?

The canonical SMILES for 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid?

The InChIKey is BKEBMCNQXVXSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(18(24)22-16-8-6-13(7-9-16)20(25)26)27-19-15(11-21)10-14-4-2-3-5-17(14)23-19/h6-10,12H,2-5H2,1H3,(H,22,24)(H,25,26).

What are the key properties of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid?

4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 381.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23830489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).