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

C10H7NO4S — CID 2777562

IUPACmethyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N1C(=O)C=CC1=O
InChIInChI=1S/C10H7NO4S/c1-15-10(14)9-6(4-5-16-9)11-7(12)2-3-8(11)13/h2-5H,1H3
InChIKeyHPNPTFJOBHCYCJ-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.96
Rot. Bonds2

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

methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate (PubChem CID 2777562) has the molecular formula C10H7NO4S and a molecular weight of 237.24 g/mol. Its IUPAC name is methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate
PubChem CID2777562
Molecular FormulaC10H7NO4S
Molecular Weight237.24 g/mol
Exact Mass237.01
IUPAC Namemethyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N1C(=O)C=CC1=O
InChIInChI=1S/C10H7NO4S/c1-15-10(14)9-6(4-5-16-9)11-7(12)2-3-8(11)13/h2-5H,1H3
InChIKeyHPNPTFJOBHCYCJ-UHFFFAOYSA-N
XLogP0.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate (CID 2777562) is methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate is COC(=O)c1sccc1N1C(=O)C=CC1=O.
What is the InChIKey of methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate?
The InChIKey is HPNPTFJOBHCYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4S/c1-15-10(14)9-6(4-5-16-9)11-7(12)2-3-8(11)13/h2-5H,1H3.
What are the key properties of methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate?
methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate has a molecular weight of 237.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2777562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).