(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C17H13ClO2S — CID 918099

IUPAC(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClO2S/c1-10-6-5-7-11(2)15(10)20-17(19)16-14(18)12-8-3-4-9-13(12)21-16/h3-9H,1-2H3
InChIKeyAZVBIVWXVFATOH-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.39
Rot. Bonds2

About (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 918099) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID918099
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClO2S/c1-10-6-5-7-11(2)15(10)20-17(19)16-14(18)12-8-3-4-9-13(12)21-16/h3-9H,1-2H3
InChIKeyAZVBIVWXVFATOH-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.39
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

(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 918099) is (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is Cc1cccc(C)c1OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is AZVBIVWXVFATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-10-6-5-7-11(2)15(10)20-17(19)16-14(18)12-8-3-4-9-13(12)21-16/h3-9H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 316.81 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 918099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).