3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid

C11H9NO4S2 — CID 2778522

IUPAC3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid
SMILESNc1c(S(=O)(=O)c2ccccc2)csc1C(=O)O
InChIInChI=1S/C11H9NO4S2/c12-9-8(6-17-10(9)11(13)14)18(15,16)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
InChIKeyYXMYJEUQTGKJPV-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.86
Rot. Bonds3

About 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid

3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid (PubChem CID 2778522) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid
PubChem CID2778522
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid
SMILESNc1c(S(=O)(=O)c2ccccc2)csc1C(=O)O
InChIInChI=1S/C11H9NO4S2/c12-9-8(6-17-10(9)11(13)14)18(15,16)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
InChIKeyYXMYJEUQTGKJPV-UHFFFAOYSA-N
XLogP1.86
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid (CID 2778522) is 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid is Nc1c(S(=O)(=O)c2ccccc2)csc1C(=O)O.
What is the InChIKey of 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid?
The InChIKey is YXMYJEUQTGKJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S2/c12-9-8(6-17-10(9)11(13)14)18(15,16)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14).
What are the key properties of 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid?
3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 2778522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).