5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid

C10H8N2O4S2 — CID 114208701

IUPAC5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESC#CCN(CC#N)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H8N2O4S2/c1-2-6-12(7-5-11)18(15,16)9-4-3-8(17-9)10(13)14/h1,3-4H,6-7H2,(H,13,14)
InChIKeyAUMGUMGMNMJLHR-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.59
Rot. Bonds5

About 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid

5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 114208701) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID114208701
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Name5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESC#CCN(CC#N)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H8N2O4S2/c1-2-6-12(7-5-11)18(15,16)9-4-3-8(17-9)10(13)14/h1,3-4H,6-7H2,(H,13,14)
InChIKeyAUMGUMGMNMJLHR-UHFFFAOYSA-N
XLogP0.59
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid (CID 114208701) is 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid is C#CCN(CC#N)S(=O)(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is AUMGUMGMNMJLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c1-2-6-12(7-5-11)18(15,16)9-4-3-8(17-9)10(13)14/h1,3-4H,6-7H2,(H,13,14).
What are the key properties of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid?
5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114208701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).