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

C10H7ClO2S — CID 607073

IUPACmethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChIKeyVAPMGETZRJYSLW-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.34
Rot. Bonds1

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

methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 607073) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID607073
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Namemethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChIKeyVAPMGETZRJYSLW-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 607073) is methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is VAPMGETZRJYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3.
What are the key properties of methyl 3-chloro-1-benzothiophene-2-carboxylate?
methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 226.68 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 607073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).