3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid

C10H7NO4S — CID 43345970

IUPAC3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid
SMILESCC1=CC(=O)N(c2ccsc2C(=O)O)C1=O
InChIInChI=1S/C10H7NO4S/c1-5-4-7(12)11(9(5)13)6-2-3-16-8(6)10(14)15/h2-4H,1H3,(H,14,15)
InChIKeyDPOSCFDXBRWDNV-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.27
Rot. Bonds2

About 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid

3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid (PubChem CID 43345970) has the molecular formula C10H7NO4S and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid
PubChem CID43345970
Molecular FormulaC10H7NO4S
Molecular Weight237.24 g/mol
Exact Mass237.01
IUPAC Name3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid
SMILESCC1=CC(=O)N(c2ccsc2C(=O)O)C1=O
InChIInChI=1S/C10H7NO4S/c1-5-4-7(12)11(9(5)13)6-2-3-16-8(6)10(14)15/h2-4H,1H3,(H,14,15)
InChIKeyDPOSCFDXBRWDNV-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.27
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 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid (CID 43345970) is 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid is CC1=CC(=O)N(c2ccsc2C(=O)O)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid?
The InChIKey is DPOSCFDXBRWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4S/c1-5-4-7(12)11(9(5)13)6-2-3-16-8(6)10(14)15/h2-4H,1H3,(H,14,15).
What are the key properties of 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid?
3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid has a molecular weight of 237.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 43345970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).