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

C21H22N4O5S — CID 134173063

IUPAC2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid
SMILESCCSc1ccc(Oc2cc(OC(C)C(=O)O)cc(C(=O)Nc3ccn(C)n3)c2)cn1
InChIInChI=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)
InChIKeyNGJOUMAXXZIPLY-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.82
Rot. Bonds9

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 Name2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid
PubChem CID134173063
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid
SMILESCCSc1ccc(Oc2cc(OC(C)C(=O)O)cc(C(=O)Nc3ccn(C)n3)c2)cn1
InChIInChI=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)
InChIKeyNGJOUMAXXZIPLY-UHFFFAOYSA-N
XLogP3.82
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).