methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate

C14H9NO4S — CID 2808587

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H9NO4S/c1-19-14(18)10-6-7-20-13(10)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-7H,1H3
InChIKeyPFOMIYXWRATZJB-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.34
Rot. Bonds2

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

methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate (PubChem CID 2808587) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate
PubChem CID2808587
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H9NO4S/c1-19-14(18)10-6-7-20-13(10)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-7H,1H3
InChIKeyPFOMIYXWRATZJB-UHFFFAOYSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.34
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 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate (CID 2808587) is methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate is COC(=O)c1ccsc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate?
The InChIKey is PFOMIYXWRATZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S/c1-19-14(18)10-6-7-20-13(10)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-7H,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate?
methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate has a molecular weight of 287.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 2808587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).