(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate

C16H13NO4S2 — CID 2820661

IUPAC(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1
InChIInChI=1S/C16H13NO4S2/c1-20-12-5-7-13(8-6-12)21-23(18,19)16-10-9-15(22-16)14-4-2-3-11-17-14/h2-11H,1H3
InChIKeyDCBQXNNJJSVPJI-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.59
Rot. Bonds5

About (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate

(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate (PubChem CID 2820661) has the molecular formula C16H13NO4S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate
PubChem CID2820661
Molecular FormulaC16H13NO4S2
Molecular Weight347.42 g/mol
Exact Mass347.03
IUPAC Name(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1
InChIInChI=1S/C16H13NO4S2/c1-20-12-5-7-13(8-6-12)21-23(18,19)16-10-9-15(22-16)14-4-2-3-11-17-14/h2-11H,1H3
InChIKeyDCBQXNNJJSVPJI-UHFFFAOYSA-N
XLogP3.59
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methoxyphenyl)thiophen-2-yl]pyridine
CID 59693441
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 2812612
2-[5-(trifluoromethylsulfonyl)thiophen-2-yl]pyridine
CID 70975076
2-[5-[5-(5-pyridin-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine
CID 102384658
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
CID 176883525
4-[5-(4-methoxyphenyl)sulfonylthiophen-2-yl]pyrimidin-2-amine
CID 141147882
5-methoxy-2-pyridin-2-ylpyridine
CID 604153
methyl 5-pyridin-2-ylthiophene-2-sulfinate
CID 170209502
4,5-bis(4-methoxyphenyl)-2-pyridin-2-yl-1,3-thiazole
CID 15076241
2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine
CID 2820405
5-(4-methoxyphenyl)thiophene-2-sulfonyl chloride
CID 22998474
(4-methoxyphenyl)-(2-pyridin-2-ylphenyl)methanone
CID 102294029

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate?
The IUPAC name of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate (CID 2820661) is (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate.
What is the SMILES notation for (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate?
The canonical SMILES for (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate is COc1ccc(OS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate?
The InChIKey is DCBQXNNJJSVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S2/c1-20-12-5-7-13(8-6-12)21-23(18,19)16-10-9-15(22-16)14-4-2-3-11-17-14/h2-11H,1H3.
What are the key properties of (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate?
(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate has a molecular weight of 347.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate is sourced from PubChem (CID 2820661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).