5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid

C11H13NO5S2 — CID 81039815

IUPAC5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCC2CCCS2(=O)=O)s1
InChIInChI=1S/C11H13NO5S2/c13-10(8-3-4-9(18-8)11(14)15)12-6-7-2-1-5-19(7,16)17/h3-4,7H,1-2,5-6H2,(H,12,13)(H,14,15)
InChIKeyFDHUEUNJCWZKAZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.75
Rot. Bonds4

About 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid

5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 81039815) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID81039815
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCC2CCCS2(=O)=O)s1
InChIInChI=1S/C11H13NO5S2/c13-10(8-3-4-9(18-8)11(14)15)12-6-7-2-1-5-19(7,16)17/h3-4,7H,1-2,5-6H2,(H,12,13)(H,14,15)
InChIKeyFDHUEUNJCWZKAZ-UHFFFAOYSA-N
XLogP0.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid (CID 81039815) is 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCC2CCCS2(=O)=O)s1.
What is the InChIKey of 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is FDHUEUNJCWZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c13-10(8-3-4-9(18-8)11(14)15)12-6-7-2-1-5-19(7,16)17/h3-4,7H,1-2,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 81039815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).