(4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate

C15H8Cl2O2S — CID 833497

IUPAC(4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H8Cl2O2S/c16-9-5-7-10(8-6-9)19-15(18)14-13(17)11-3-1-2-4-12(11)20-14/h1-8H
InChIKeyNYANKWBSPPDSFP-UHFFFAOYSA-N
MW323.20 g/mol
LogP5.43
Rot. Bonds2

About (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate

(4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 833497) has the molecular formula C15H8Cl2O2S and a molecular weight of 323.20 g/mol. Its IUPAC name is (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID833497
Molecular FormulaC15H8Cl2O2S
Molecular Weight323.20 g/mol
Exact Mass321.96
IUPAC Name(4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H8Cl2O2S/c16-9-5-7-10(8-6-9)19-15(18)14-13(17)11-3-1-2-4-12(11)20-14/h1-8H
InChIKeyNYANKWBSPPDSFP-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.20
LogP ≤ 55.43
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
2,4-Di-tert-butylphenyl 3-chloro-1-benzo[b]thiophene-2-carboxylate
CID 4981199
6-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
CID 71545993
3-Chloro-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 693153
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]thiophene-3-carboxylate
CID 44455131
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]thiophene-2-carboxylate
CID 44455167
4-Chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545829
2-Chloro-4-fluorophenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 607013
[4-[1-Cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2800734
3-(4-Chlorophenoxy)-1-benzothiophene
CID 11322943
Naphtho[1,2-b]thiophene-2-carboxylic acid, (2,4-dichlorophenyl) ester
CID 611094
(3-Chloro-1-benzothiophen-2-yl)-(4-methoxyphenyl)methanone
CID 71115991

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 833497) is (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(Cl)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NYANKWBSPPDSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2O2S/c16-9-5-7-10(8-6-9)19-15(18)14-13(17)11-3-1-2-4-12(11)20-14/h1-8H.
What are the key properties of (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 323.20 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 833497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).