(2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C₂₃H₂₅ClO₂S — CID 4981199

About (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4981199) has the molecular formula C₂₃H₂₅ClO₂S and a molecular weight of 400.97 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 4981199
• Molecular Formula: C₂₃H₂₅ClO₂S
• Molecular Weight: 400.97 g/mol
• Exact Mass: 400.13
• IUPAC Name: (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: CC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
• InChI: InChI=1S/C23H25ClO2S/c1-22(2,3)14-11-12-17(16(13-14)23(4,5)6)26-21(25)20-19(24)15-9-7-8-10-18(15)27-20/h7-13H,1-6H3
• InChIKey: PCFVJTLSHOAJDD-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.97
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 4981199) is (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is CC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1.

What is the InChIKey of (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is PCFVJTLSHOAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO2S/c1-22(2,3)14-11-12-17(16(13-14)23(4,5)6)26-21(25)20-19(24)15-9-7-8-10-18(15)27-20/h7-13H,1-6H3.

What are the key properties of (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?

(2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 400.97 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4981199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4981199 — identifiers, structure, computed properties (public domain)

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