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

C22H21NO3S — CID 147481768

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

3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147481768) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147481768
• Molecular Formula: C22H21NO3S
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.12
• IUPAC Name: 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1sccc1-c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C22H21NO3S/c1-14-18(8-11-27-14)16-4-5-19-15(7-10-26-21(19)12-16)2-3-17-13-23-9-6-20(17)22(24)25/h4-6,8-9,11-13,15H,2-3,7,10H2,1H3,(H,24,25)/t15-/m1/s1
• InChIKey: FDUFIERMKCEPNW-OAHLLOKOSA-N
• XLogP: 5.32
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 147481768) is 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is Cc1sccc1-c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O.

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

The InChIKey is FDUFIERMKCEPNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-14-18(8-11-27-14)16-4-5-19-15(7-10-26-21(19)12-16)2-3-17-13-23-9-6-20(17)22(24)25/h4-6,8-9,11-13,15H,2-3,7,10H2,1H3,(H,24,25)/t15-/m1/s1.

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

3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147481768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).