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

C23H25ClO2S — CID 4981199

IUPAC(2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
InChIInChI=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
InChIKeyPCFVJTLSHOAJDD-UHFFFAOYSA-N
MW400.97 g/mol
LogP7.37
Rot. Bonds2

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 CID4981199
Molecular FormulaC23H25ClO2S
Molecular Weight400.97 g/mol
Exact Mass400.13
IUPAC Name(2,4-ditert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
InChIInChI=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
InChIKeyPCFVJTLSHOAJDD-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.97
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1-Benzothiophene-2-Carboxylic Acid
CID 70680245
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
4-Chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545829
(3-Chloro-1-benzothiophen-2-yl)-(4-methoxyphenyl)methanone
CID 71115991
2-Chlorophenyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 1013736
(3Z)-3-[(4-chlorophenyl)methylidene]-5-(thiophene-2-carbonyl)-1-benzofuran-2-one
CID 13897710
7-Methoxy-3-phenyl-[1]benzothiolo[2,3-c]pyran-1-one
CID 42632135
(4-Tert-butylphenyl) 2-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137635627
(4-Chlorophenyl) 2-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137648618
Methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 755545
2-Methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 675627
4-Chlorophenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 833497

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).