[3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate

C15H9ClO4S — CID 689970

IUPAC[3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate
SMILESO=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIInChI=1S/C15H9ClO4S/c16-7-14(17)20-9-3-4-12-10(6-9)11(8-19-12)15(18)13-2-1-5-21-13/h1-6,8H,7H2
InChIKeyRKKDEYVFZYRWJR-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.87
Rot. Bonds4

About [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate

[3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate (PubChem CID 689970) has the molecular formula C15H9ClO4S and a molecular weight of 320.75 g/mol. Its IUPAC name is [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate.

Molecular Properties

Compound Name[3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate
PubChem CID689970
Molecular FormulaC15H9ClO4S
Molecular Weight320.75 g/mol
Exact Mass319.99
IUPAC Name[3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate
SMILESO=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIInChI=1S/C15H9ClO4S/c16-7-14(17)20-9-3-4-12-10(6-9)11(8-19-12)15(18)13-2-1-5-21-13/h1-6,8H,7H2
InChIKeyRKKDEYVFZYRWJR-UHFFFAOYSA-N
XLogP3.87
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate?
The IUPAC name of [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate (CID 689970) is [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate.
What is the SMILES notation for [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate?
The canonical SMILES for [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate is O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1.
What is the InChIKey of [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate?
The InChIKey is RKKDEYVFZYRWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO4S/c16-7-14(17)20-9-3-4-12-10(6-9)11(8-19-12)15(18)13-2-1-5-21-13/h1-6,8H,7H2.
What are the key properties of [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate?
[3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate has a molecular weight of 320.75 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thiophene-2-carbonyl)-1-benzofuran-5-yl] 2-chloroacetate is sourced from PubChem (CID 689970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).