5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid

C9H11NO5S2 — CID 104517462

IUPAC5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)s1)S(C)(=O)=O
InChIInChI=1S/C9H11NO5S2/c1-5(17(2,14)15)8(11)10-7-4-3-6(16-7)9(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKeyJTNMVICMEAWWBA-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.82
Rot. Bonds4

About 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid

5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid (PubChem CID 104517462) has the molecular formula C9H11NO5S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
PubChem CID104517462
Molecular FormulaC9H11NO5S2
Molecular Weight277.32 g/mol
Exact Mass277.01
IUPAC Name5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)s1)S(C)(=O)=O
InChIInChI=1S/C9H11NO5S2/c1-5(17(2,14)15)8(11)10-7-4-3-6(16-7)9(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKeyJTNMVICMEAWWBA-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid (CID 104517462) is 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid is CC(C(=O)Nc1ccc(C(=O)O)s1)S(C)(=O)=O.
What is the InChIKey of 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
The InChIKey is JTNMVICMEAWWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S2/c1-5(17(2,14)15)8(11)10-7-4-3-6(16-7)9(12)13/h3-5H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 104517462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).