methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate

C11H9ClO3S — CID 115072242

IUPACmethyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C11H9ClO3S/c1-15-11(14)10(13)9-4-6-2-3-7(12)5-8(6)16-9/h2-5,10,13H,1H3
InChIKeyXUKAQAIFVISQJH-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.76
Rot. Bonds2

About methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate

methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate (PubChem CID 115072242) has the molecular formula C11H9ClO3S and a molecular weight of 256.71 g/mol. Its IUPAC name is methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate
PubChem CID115072242
Molecular FormulaC11H9ClO3S
Molecular Weight256.71 g/mol
Exact Mass256.00
IUPAC Namemethyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C11H9ClO3S/c1-15-11(14)10(13)9-4-6-2-3-7(12)5-8(6)16-9/h2-5,10,13H,1H3
InChIKeyXUKAQAIFVISQJH-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(6-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115072243
1-(6-chloro-1-benzothiophen-2-yl)ethanamine
CID 18965426
(1R)-1-(6-chloro-1-benzothiophen-2-yl)ethane-1,2-diamine
CID 130749964
methyl 2-amino-2-(6-fluoro-1-benzothiophen-2-yl)acetate
CID 115072235
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115071904
3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
CID 102358301
3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
CID 102358302
methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate
CID 57143852
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
methyl 2-(5-chloro-2-piperidin-1-ylphenyl)-2-hydroxyacetate
CID 117456058
ethyl N-[2-[(6-chloro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464946
2-tert-butyl-6-chloro-1-benzothiophene
CID 20747385

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate (CID 115072242) is methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate?
The InChIKey is XUKAQAIFVISQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3S/c1-15-11(14)10(13)9-4-6-2-3-7(12)5-8(6)16-9/h2-5,10,13H,1H3.
What are the key properties of methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate?
methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate has a molecular weight of 256.71 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-1-benzothiophen-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 115072242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).