(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate

C16H13NO3S2 — CID 155755351

IUPAC(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccsc3)cn2)cc1
InChIInChI=1S/C16H13NO3S2/c1-12-2-5-15(6-3-12)22(18,19)20-16-7-4-13(10-17-16)14-8-9-21-11-14/h2-11H,1H3
InChIKeyPPEAYEPIMRGQJV-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.89
Rot. Bonds4

About (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate

(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 155755351) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
PubChem CID155755351
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccsc3)cn2)cc1
InChIInChI=1S/C16H13NO3S2/c1-12-2-5-15(6-3-12)22(18,19)20-16-7-4-13(10-17-16)14-8-9-21-11-14/h2-11H,1H3
InChIKeyPPEAYEPIMRGQJV-UHFFFAOYSA-N
XLogP3.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
2-methyl-5-thiophen-3-ylpyrimidine
CID 143139185
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole
CID 156769792
3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226259
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 144647082
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
3-(4-thiophen-3-ylphenyl)thiophene
CID 91665249
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 118967691

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate (CID 155755351) is (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccsc3)cn2)cc1.
What is the InChIKey of (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is PPEAYEPIMRGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-12-2-5-15(6-3-12)22(18,19)20-16-7-4-13(10-17-16)14-8-9-21-11-14/h2-11H,1H3.
What are the key properties of (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate?
(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 331.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 155755351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).