5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid

C12H13NO4S — CID 79180736

IUPAC5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1C(=O)N(Cc2ccc(C(=O)O)s2)C(=O)C1C
InChIInChI=1S/C12H13NO4S/c1-6-7(2)11(15)13(10(6)14)5-8-3-4-9(18-8)12(16)17/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyCLYFJRCKOSFGKQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.59
Rot. Bonds3

About 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid

5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 79180736) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID79180736
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1C(=O)N(Cc2ccc(C(=O)O)s2)C(=O)C1C
InChIInChI=1S/C12H13NO4S/c1-6-7(2)11(15)13(10(6)14)5-8-3-4-9(18-8)12(16)17/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyCLYFJRCKOSFGKQ-UHFFFAOYSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 79180736) is 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is CC1C(=O)N(Cc2ccc(C(=O)O)s2)C(=O)C1C.
What is the InChIKey of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is CLYFJRCKOSFGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-6-7(2)11(15)13(10(6)14)5-8-3-4-9(18-8)12(16)17/h3-4,6-7H,5H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79180736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).