1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone

C17H13ClO2S — CID 134113801

IUPAC1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2csc3ccc(Cl)cc23)cc1
InChIInChI=1S/C17H13ClO2S/c1-11-2-5-13(6-3-11)20-9-16(19)15-10-21-17-7-4-12(18)8-14(15)17/h2-8,10H,9H2,1H3
InChIKeyYROJLUBHYCWVKV-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.12
Rot. Bonds4

About 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone

1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone (PubChem CID 134113801) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
PubChem CID134113801
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2csc3ccc(Cl)cc23)cc1
InChIInChI=1S/C17H13ClO2S/c1-11-2-5-13(6-3-11)20-9-16(19)15-10-21-17-7-4-12(18)8-14(15)17/h2-8,10H,9H2,1H3
InChIKeyYROJLUBHYCWVKV-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
1-(2,5-dichlorophenyl)-2-(4-ethoxyphenoxy)ethanone
CID 43411639
3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185073
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46649164
2-(4-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612207
5-chloro-2-iodo-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 78873426
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one
CID 159184675
N-(5-chloro-2-hydroxyphenyl)-2-(4-methylphenoxy)acetamide
CID 836090
2-(4-chlorophenoxy)-1-(2-hydroxyphenyl)ethanone
CID 71616835
1-(2,4-dichlorophenyl)-2-(2,4,6-trichlorophenoxy)ethanone
CID 2302578

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone (CID 134113801) is 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)c2csc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone?
The InChIKey is YROJLUBHYCWVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-11-2-5-13(6-3-11)20-9-16(19)15-10-21-17-7-4-12(18)8-14(15)17/h2-8,10H,9H2,1H3.
What are the key properties of 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone?
1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone has a molecular weight of 316.81 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 134113801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).