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

C20H19N3O3S — CID 23801727

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

3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 23801727) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
• PubChem CID: 23801727
• Molecular Formula: C20H19N3O3S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.11
• IUPAC Name: 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
• SMILES: CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C20H19N3O3S/c1-12(18(24)22-16-7-4-6-14(10-16)20(25)26)27-19-15(11-21)9-13-5-2-3-8-17(13)23-19/h4,6-7,9-10,12H,2-3,5,8H2,1H3,(H,22,24)(H,25,26)
• InChIKey: RPFUIAVNWXJPEE-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 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid?

The IUPAC name of 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid (CID 23801727) is 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid.

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

The canonical SMILES for 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(C(=O)O)c1.

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

The InChIKey is RPFUIAVNWXJPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(18(24)22-16-7-4-6-14(10-16)20(25)26)27-19-15(11-21)9-13-5-2-3-8-17(13)23-19/h4,6-7,9-10,12H,2-3,5,8H2,1H3,(H,22,24)(H,25,26).

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

3-[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 3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23801727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).