3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid

C26H23NO5S2 — CID 57476451

IUPAC3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid
SMILESCCc1cc(OCc2ccc(-c3ccsc3S(=O)(=O)O)cc2)c(C(=O)c2ccccc2)c(C)n1
InChIInChI=1S/C26H23NO5S2/c1-3-21-15-23(24(17(2)27-21)25(28)20-7-5-4-6-8-20)32-16-18-9-11-19(12-10-18)22-13-14-33-26(22)34(29,30)31/h4-15H,3,16H2,1-2H3,(H,29,30,31)
InChIKeyXGAUESGLKYAZCR-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.74
Rot. Bonds8

About 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid

3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid (PubChem CID 57476451) has the molecular formula C26H23NO5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid
PubChem CID57476451
Molecular FormulaC26H23NO5S2
Molecular Weight493.61 g/mol
Exact Mass493.10
IUPAC Name3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid
SMILESCCc1cc(OCc2ccc(-c3ccsc3S(=O)(=O)O)cc2)c(C(=O)c2ccccc2)c(C)n1
InChIInChI=1S/C26H23NO5S2/c1-3-21-15-23(24(17(2)27-21)25(28)20-7-5-4-6-8-20)32-16-18-9-11-19(12-10-18)22-13-14-33-26(22)34(29,30)31/h4-15H,3,16H2,1-2H3,(H,29,30,31)
InChIKeyXGAUESGLKYAZCR-UHFFFAOYSA-N
XLogP5.74
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid?
The IUPAC name of 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid (CID 57476451) is 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid.
What is the SMILES notation for 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid?
The canonical SMILES for 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid is CCc1cc(OCc2ccc(-c3ccsc3S(=O)(=O)O)cc2)c(C(=O)c2ccccc2)c(C)n1.
What is the InChIKey of 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid?
The InChIKey is XGAUESGLKYAZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S2/c1-3-21-15-23(24(17(2)27-21)25(28)20-7-5-4-6-8-20)32-16-18-9-11-19(12-10-18)22-13-14-33-26(22)34(29,30)31/h4-15H,3,16H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid?
3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid has a molecular weight of 493.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 57476451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).