methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate

C12H12O4S — CID 117383636

IUPACmethyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate
SMILESCOC(=O)C(O)c1ccc(OC)c2sccc12
InChIInChI=1S/C12H12O4S/c1-15-9-4-3-7(10(13)12(14)16-2)8-5-6-17-11(8)9/h3-6,10,13H,1-2H3
InChIKeyXKRZFUPKOAFGMU-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate

methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate (PubChem CID 117383636) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate
PubChem CID117383636
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Namemethyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate
SMILESCOC(=O)C(O)c1ccc(OC)c2sccc12
InChIInChI=1S/C12H12O4S/c1-15-9-4-3-7(10(13)12(14)16-2)8-5-6-17-11(8)9/h3-6,10,13H,1-2H3
InChIKeyXKRZFUPKOAFGMU-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid
CID 117381131
methyl 2-(3-fluoro-2,4-dimethoxyphenyl)-2-hydroxyacetate
CID 117361997
4,7-dimethoxy-1-benzothiophene
CID 11095506
methyl 2-hydroxy-2-(7-methoxy-2-methyl-1-benzofuran-4-yl)acetate
CID 117378480
methyl 2-(2,3-dimethoxy-4-methylphenyl)-2-hydroxyacetate
CID 117353034
methyl 2-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117328411
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
4-methoxy-1-benzothiophen-7-ol
CID 119095255
methyl 2-(2,7-dimethoxynaphthalen-1-yl)-2-hydroxyacetate
CID 117442178
methyl 2-(2-chloro-3,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117406038
methyl 2-hydroxy-2-(3-methoxy-2-propan-2-ylphenyl)acetate
CID 117349063
methyl 2-hydroxy-2-(3-methoxy-4-propan-2-ylphenyl)acetate
CID 117349069

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate (CID 117383636) is methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate is COC(=O)C(O)c1ccc(OC)c2sccc12.
What is the InChIKey of methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate?
The InChIKey is XKRZFUPKOAFGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-15-9-4-3-7(10(13)12(14)16-2)8-5-6-17-11(8)9/h3-6,10,13H,1-2H3.
What are the key properties of methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate?
methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate has a molecular weight of 252.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate is sourced from PubChem (CID 117383636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).