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

C14H9NO4S — CID 895701

IUPAC(1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C14H9NO4S/c16-12-9-4-1-2-5-10(9)13(17)15(12)8-19-14(18)11-6-3-7-20-11/h1-7H,8H2
InChIKeyVVTHLSCUZVFCKT-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.16
Rot. Bonds3

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

(1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate (PubChem CID 895701) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate
PubChem CID895701
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C14H9NO4S/c16-12-9-4-1-2-5-10(9)13(17)15(12)8-19-14(18)11-6-3-7-20-11/h1-7H,8H2
InChIKeyVVTHLSCUZVFCKT-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.16
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 (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate (CID 895701) is (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cccs1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate?
The InChIKey is VVTHLSCUZVFCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S/c16-12-9-4-1-2-5-10(9)13(17)15(12)8-19-14(18)11-6-3-7-20-11/h1-7H,8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate has a molecular weight of 287.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 895701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).