methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C11H9ClO3S — CID 755545

IUPACmethyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(OC)ccc2c1Cl
InChIInChI=1S/C11H9ClO3S/c1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2/h3-5H,1-2H3
InChIKeyATKSLUFVEFYPFU-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.35
Rot. Bonds2

About methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 755545) has the molecular formula C11H9ClO3S and a molecular weight of 256.71 g/mol. Its IUPAC name is methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID755545
Molecular FormulaC11H9ClO3S
Molecular Weight256.71 g/mol
Exact Mass256.00
IUPAC Namemethyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(OC)ccc2c1Cl
InChIInChI=1S/C11H9ClO3S/c1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2/h3-5H,1-2H3
InChIKeyATKSLUFVEFYPFU-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 755545) is methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(OC)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is ATKSLUFVEFYPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3S/c1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2/h3-5H,1-2H3.
What are the key properties of methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 256.71 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 755545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).