3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid

C20H15NO5S2 — CID 167476672

IUPAC3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C20H15NO5S2/c1-26-18-13-15(20(22)23)8-11-17(18)21-28(24,25)19-12-10-16(27-19)9-7-14-5-3-2-4-6-14/h2-6,8,10-13,21H,1H3,(H,22,23)
InChIKeyUOEFSTGQKCIQCG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.66
Rot. Bonds5

About 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid (PubChem CID 167476672) has the molecular formula C20H15NO5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
PubChem CID167476672
Molecular FormulaC20H15NO5S2
Molecular Weight413.48 g/mol
Exact Mass413.04
IUPAC Name3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C20H15NO5S2/c1-26-18-13-15(20(22)23)8-11-17(18)21-28(24,25)19-12-10-16(27-19)9-7-14-5-3-2-4-6-14/h2-6,8,10-13,21H,1H3,(H,22,23)
InChIKeyUOEFSTGQKCIQCG-UHFFFAOYSA-N
XLogP3.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

5-cyano-N-(4-cyano-2-methoxyphenyl)thiophene-2-sulfonamide
CID 106266828
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476357
5-cyano-N-(2,4-dimethoxyphenyl)thiophene-2-sulfonamide
CID 106266909
3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
N-(4-amino-2-methoxyphenyl)-5-cyanothiophene-2-sulfonamide
CID 106265098
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726267
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid (CID 167476672) is 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1.
What is the InChIKey of 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid?
The InChIKey is UOEFSTGQKCIQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5S2/c1-26-18-13-15(20(22)23)8-11-17(18)21-28(24,25)19-12-10-16(27-19)9-7-14-5-3-2-4-6-14/h2-6,8,10-13,21H,1H3,(H,22,23).
What are the key properties of 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid has a molecular weight of 413.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).