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

C15H7Cl2FO2S — CID 607013

IUPAC(2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1Cl)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H7Cl2FO2S/c16-10-7-8(18)5-6-11(10)20-15(19)14-13(17)9-3-1-2-4-12(9)21-14/h1-7H
InChIKeyITPCOTLCDRZTFM-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.57
Rot. Bonds2

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

(2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 607013) has the molecular formula C15H7Cl2FO2S and a molecular weight of 341.19 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID607013
Molecular FormulaC15H7Cl2FO2S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name(2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1Cl)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H7Cl2FO2S/c16-10-7-8(18)5-6-11(10)20-15(19)14-13(17)9-3-1-2-4-12(9)21-14/h1-7H
InChIKeyITPCOTLCDRZTFM-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.19
LogP ≤ 55.57
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

Naphtho[1,2-b]thiophene-2-carboxylic acid, (2,4-dichlorophenyl) ester
CID 611094
2-Chlorophenyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 1013736
2-Methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 675627
4-Chlorophenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 833497
4-Fluorophenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 868551
2-Chloro-4-fluorophenyl 1-benzothiophene-2-carboxylate
CID 595085
(2,4-Dichlorophenyl) 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2823750
Naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate
CID 832644
4-Methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 833507
(2-Fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2235827
2,4-Dichlorophenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2740113
Phenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2836884

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 607013) is (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(F)cc1Cl)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ITPCOTLCDRZTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2FO2S/c16-10-7-8(18)5-6-11(10)20-15(19)14-13(17)9-3-1-2-4-12(9)21-14/h1-7H.
What are the key properties of (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 607013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).