(2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate

C17H9Cl3O2S — CID 2823750

IUPAC(2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H9Cl3O2S/c18-11-3-1-10(2-4-11)15-7-8-16(23-15)17(21)22-14-6-5-12(19)9-13(14)20/h1-9H
InChIKeyHMOMVIJABVNTIR-UHFFFAOYSA-N
MW383.68 g/mol
LogP6.59
Rot. Bonds3

About (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate

(2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate (PubChem CID 2823750) has the molecular formula C17H9Cl3O2S and a molecular weight of 383.68 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate
PubChem CID2823750
Molecular FormulaC17H9Cl3O2S
Molecular Weight383.68 g/mol
Exact Mass381.94
IUPAC Name(2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H9Cl3O2S/c18-11-3-1-10(2-4-11)15-7-8-16(23-15)17(21)22-14-6-5-12(19)9-13(14)20/h1-9H
InChIKeyHMOMVIJABVNTIR-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate (CID 2823750) is (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate is O=C(Oc1ccc(Cl)cc1Cl)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is HMOMVIJABVNTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3O2S/c18-11-3-1-10(2-4-11)15-7-8-16(23-15)17(21)22-14-6-5-12(19)9-13(14)20/h1-9H.
What are the key properties of (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate?
(2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 383.68 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2823750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).