methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate

C11H9ClO3S — CID 20770824

IUPACmethyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate
SMILESCOC(=O)Cc1csc2cc(O)cc(Cl)c12
InChIInChI=1S/C11H9ClO3S/c1-15-10(14)2-6-5-16-9-4-7(13)3-8(12)11(6)9/h3-5,13H,2H2,1H3
InChIKeyKQWSJJKMROZLCE-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.98
Rot. Bonds2

About methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate

methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate (PubChem CID 20770824) has the molecular formula C11H9ClO3S and a molecular weight of 256.71 g/mol. Its IUPAC name is methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate
PubChem CID20770824
Molecular FormulaC11H9ClO3S
Molecular Weight256.71 g/mol
Exact Mass256.00
IUPAC Namemethyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate
SMILESCOC(=O)Cc1csc2cc(O)cc(Cl)c12
InChIInChI=1S/C11H9ClO3S/c1-15-10(14)2-6-5-16-9-4-7(13)3-8(12)11(6)9/h3-5,13H,2H2,1H3
InChIKeyKQWSJJKMROZLCE-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
CID 71721659
methyl 2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]acetate
CID 100929989
6-bromo-4-chloro-3-ethyl-1-benzothiophene
CID 131119385
methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
CID 123497165
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 2-(2,5-dichloro-3-hydroxyphenyl)acetate
CID 130779138
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate (CID 20770824) is methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate is COC(=O)Cc1csc2cc(O)cc(Cl)c12.
What is the InChIKey of methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate?
The InChIKey is KQWSJJKMROZLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3S/c1-15-10(14)2-6-5-16-9-4-7(13)3-8(12)11(6)9/h3-5,13H,2H2,1H3.
What are the key properties of methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate?
methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate has a molecular weight of 256.71 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 20770824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).