methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate

C11H9ClO4S — CID 67965705

IUPACmethyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1=C(Cl)c2cc(OC)ccc2S1=O
InChIInChI=1S/C11H9ClO4S/c1-15-6-3-4-8-7(5-6)9(12)10(17(8)14)11(13)16-2/h3-5H,1-2H3
InChIKeyLUGFIHIDDOISOR-UHFFFAOYSA-N
MW272.71 g/mol
LogP1.90
Rot. Bonds2

About methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate

methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate (PubChem CID 67965705) has the molecular formula C11H9ClO4S and a molecular weight of 272.71 g/mol. Its IUPAC name is methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate
PubChem CID67965705
Molecular FormulaC11H9ClO4S
Molecular Weight272.71 g/mol
Exact Mass271.99
IUPAC Namemethyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1=C(Cl)c2cc(OC)ccc2S1=O
InChIInChI=1S/C11H9ClO4S/c1-15-6-3-4-8-7(5-6)9(12)10(17(8)14)11(13)16-2/h3-5H,1-2H3
InChIKeyLUGFIHIDDOISOR-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-5-methoxybenzoate
CID 13052275
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate
CID 159748762
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441
methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate
CID 25230466
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584
N-(4-chloro-2-iodophenyl)-2,5-dimethoxybenzamide
CID 103766869
methyl 2-[2-(2-chlorophenoxy)ethoxy]-4-methoxybenzoate
CID 78766506

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate (CID 67965705) is methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate is COC(=O)C1=C(Cl)c2cc(OC)ccc2S1=O.
What is the InChIKey of methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate?
The InChIKey is LUGFIHIDDOISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4S/c1-15-6-3-4-8-7(5-6)9(12)10(17(8)14)11(13)16-2/h3-5H,1-2H3.
What are the key properties of methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate?
methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate has a molecular weight of 272.71 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-methoxy-1-oxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 67965705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).