5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid

C11H13NO5S2 — CID 113421829

IUPAC5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCS2(=O)=O)s1
InChIInChI=1S/C11H13NO5S2/c13-10(8-3-1-2-6-19(8,16)17)12-9-5-4-7(18-9)11(14)15/h4-5,8H,1-3,6H2,(H,12,13)(H,14,15)
InChIKeyJCYBEZZCJHKQAI-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.35
Rot. Bonds3

About 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid

5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 113421829) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID113421829
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCS2(=O)=O)s1
InChIInChI=1S/C11H13NO5S2/c13-10(8-3-1-2-6-19(8,16)17)12-9-5-4-7(18-9)11(14)15/h4-5,8H,1-3,6H2,(H,12,13)(H,14,15)
InChIKeyJCYBEZZCJHKQAI-UHFFFAOYSA-N
XLogP1.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 113421829) is 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid is O=C(O)c1ccc(NC(=O)C2CCCCS2(=O)=O)s1.
What is the InChIKey of 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is JCYBEZZCJHKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c13-10(8-3-1-2-6-19(8,16)17)12-9-5-4-7(18-9)11(14)15/h4-5,8H,1-3,6H2,(H,12,13)(H,14,15).
What are the key properties of 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid?
5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 113421829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).