3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid

C20H15NO4S2 — CID 10135435

IUPAC3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(C#Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C20H15NO4S2/c1-14-7-5-6-10-18(14)27(24,25)21-17-13-16(26-19(17)20(22)23)12-11-15-8-3-2-4-9-15/h2-10,13,21H,1H3,(H,22,23)
InChIKeyXRDCXQCYMYCWEQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.96
Rot. Bonds4

About 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid

3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid (PubChem CID 10135435) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid
PubChem CID10135435
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Name3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(C#Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C20H15NO4S2/c1-14-7-5-6-10-18(14)27(24,25)21-17-13-16(26-19(17)20(22)23)12-11-15-8-3-2-4-9-15/h2-10,13,21H,1H3,(H,22,23)
InChIKeyXRDCXQCYMYCWEQ-UHFFFAOYSA-N
XLogP3.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid (CID 10135435) is 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Nc1cc(C#Cc2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid?
The InChIKey is XRDCXQCYMYCWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c1-14-7-5-6-10-18(14)27(24,25)21-17-13-16(26-19(17)20(22)23)12-11-15-8-3-2-4-9-15/h2-10,13,21H,1H3,(H,22,23).
What are the key properties of 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid?
3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylamino]-5-(2-phenylethynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 10135435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).