3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid

C25H24N2O2S — CID 155313734

About 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid

3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid (PubChem CID 155313734) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 155313734
• Molecular Formula: C25H24N2O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.16
• IUPAC Name: 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid
• SMILES: Cc1ccccc1Sc1ccc2c(c1)CCCC2/C=C/Nc1cnccc1C(=O)O
• InChI: InChI=1S/C25H24N2O2S/c1-17-5-2-3-8-24(17)30-20-9-10-21-18(6-4-7-19(21)15-20)11-14-27-23-16-26-13-12-22(23)25(28)29/h2-3,5,8-16,18,27H,4,6-7H2,1H3,(H,28,29)/b14-11+
• InChIKey: AGVMIUSXFCVFSO-SDNWHVSQSA-N
• XLogP: 6.29
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid (CID 155313734) is 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid is Cc1ccccc1Sc1ccc2c(c1)CCCC2/C=C/Nc1cnccc1C(=O)O.

What is the InChIKey of 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid?

The InChIKey is AGVMIUSXFCVFSO-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-5-2-3-8-24(17)30-20-9-10-21-18(6-4-7-19(21)15-20)11-14-27-23-16-26-13-12-22(23)25(28)29/h2-3,5,8-16,18,27H,4,6-7H2,1H3,(H,28,29)/b14-11+.

What are the key properties of 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid?

3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid has a molecular weight of 416.55 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-2-[6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethenyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155313734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).