(2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate

C17H12Cl2O2S — CID 22294426

IUPAC(2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate
SMILESCc1sc(CC(=O)Oc2ccccc2Cl)c2ccc(Cl)cc12
InChIInChI=1S/C17H12Cl2O2S/c1-10-13-8-11(18)6-7-12(13)16(22-10)9-17(20)21-15-5-3-2-4-14(15)19/h2-8H,9H2,1H3
InChIKeyJKPFODUEZKQUHO-UHFFFAOYSA-N
MW351.25 g/mol
LogP5.66
Rot. Bonds3

About (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate

(2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate (PubChem CID 22294426) has the molecular formula C17H12Cl2O2S and a molecular weight of 351.25 g/mol. Its IUPAC name is (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate
PubChem CID22294426
Molecular FormulaC17H12Cl2O2S
Molecular Weight351.25 g/mol
Exact Mass349.99
IUPAC Name(2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate
SMILESCc1sc(CC(=O)Oc2ccccc2Cl)c2ccc(Cl)cc12
InChIInChI=1S/C17H12Cl2O2S/c1-10-13-8-11(18)6-7-12(13)16(22-10)9-17(20)21-15-5-3-2-4-14(15)19/h2-8H,9H2,1H3
InChIKeyJKPFODUEZKQUHO-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.25
LogP ≤ 55.66
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-chlorophenyl) 2-(4-chlorophenyl)acetate
CID 3431914
(2-chlorophenyl) 3-aminopropanoate
CID 82112337
(2-chlorophenyl) 2-methoxyacetate
CID 542147
(2-chlorophenyl) 2-aminoacetate;hydrochloride
CID 174643390
(2-chlorophenyl) 2-(4-methoxyphenoxy)acetate
CID 733471
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
(2-chlorophenyl) 5-chloro-2-hydroxybenzoate
CID 71318938
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
(2-chlorophenyl) N-(2-aminopropyl)carbamate
CID 83823727

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate?
The IUPAC name of (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate (CID 22294426) is (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate.
What is the SMILES notation for (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate?
The canonical SMILES for (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate is Cc1sc(CC(=O)Oc2ccccc2Cl)c2ccc(Cl)cc12.
What is the InChIKey of (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate?
The InChIKey is JKPFODUEZKQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O2S/c1-10-13-8-11(18)6-7-12(13)16(22-10)9-17(20)21-15-5-3-2-4-14(15)19/h2-8H,9H2,1H3.
What are the key properties of (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate?
(2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate has a molecular weight of 351.25 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-(5-chloro-3-methyl-2-benzothiophen-1-yl)acetate is sourced from PubChem (CID 22294426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).