2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid

C21H22N4O5S — CID 134173063

About 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid

2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid (PubChem CID 134173063) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid
• PubChem CID: 134173063
• Molecular Formula: C21H22N4O5S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.13
• IUPAC Name: 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid
• SMILES: CCSc1ccc(Oc2cc(OC(C)C(=O)O)cc(C(=O)Nc3ccn(C)n3)c2)cn1
• InChI: InChI=1S/C21H22N4O5S/c1-4-31-19-6-5-15(12-22-19)30-17-10-14(9-16(11-17)29-13(2)21(27)28)20(26)23-18-7-8-25(3)24-18/h5-13H,4H2,1-3H3,(H,27,28)(H,23,24,26)
• InChIKey: NGJOUMAXXZIPLY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid (CID 134173063) is 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid is CCSc1ccc(Oc2cc(OC(C)C(=O)O)cc(C(=O)Nc3ccn(C)n3)c2)cn1.

What is the InChIKey of 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid?

The InChIKey is NGJOUMAXXZIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-4-31-19-6-5-15(12-22-19)30-17-10-14(9-16(11-17)29-13(2)21(27)28)20(26)23-18-7-8-25(3)24-18/h5-13H,4H2,1-3H3,(H,27,28)(H,23,24,26).

What are the key properties of 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid?

2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid has a molecular weight of 442.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid is sourced from PubChem (CID 134173063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).