3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

C22H20N2O3S — CID 158202123

About 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (PubChem CID 158202123) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
• PubChem CID: 158202123
• Molecular Formula: C22H20N2O3S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.12
• IUPAC Name: 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1CCC1CCOc2cc(Sc3ccccn3)ccc21
• InChI: InChI=1S/C22H20N2O3S/c25-22(26)19-8-11-23-14-16(19)5-4-15-9-12-27-20-13-17(6-7-18(15)20)28-21-3-1-2-10-24-21/h1-3,6-8,10-11,13-15H,4-5,9,12H2,(H,25,26)
• InChIKey: UVTBLQSYTWSNJX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (CID 158202123) is 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CCC1CCOc2cc(Sc3ccccn3)ccc21.

What is the InChIKey of 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The InChIKey is UVTBLQSYTWSNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-22(26)19-8-11-23-14-16(19)5-4-15-9-12-27-20-13-17(6-7-18(15)20)28-21-3-1-2-10-24-21/h1-3,6-8,10-11,13-15H,4-5,9,12H2,(H,25,26).

What are the key properties of 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(7-pyridin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158202123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).