methyl 1-benzothiophene-3-carboxylate

C10H8O2S — CID 12514024

IUPACmethyl 1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2ccccc12
InChIInChI=1S/C10H8O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyFSJAXBXCHWMNAB-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.69
Rot. Bonds1

About methyl 1-benzothiophene-3-carboxylate

methyl 1-benzothiophene-3-carboxylate (PubChem CID 12514024) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is methyl 1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzothiophene-3-carboxylate
PubChem CID12514024
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Namemethyl 1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2ccccc12
InChIInChI=1S/C10H8O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyFSJAXBXCHWMNAB-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 1-benzothiophene-3-carboxylate (CID 12514024) is methyl 1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 1-benzothiophene-3-carboxylate is COC(=O)c1csc2ccccc12.
What is the InChIKey of methyl 1-benzothiophene-3-carboxylate?
The InChIKey is FSJAXBXCHWMNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of methyl 1-benzothiophene-3-carboxylate?
methyl 1-benzothiophene-3-carboxylate has a molecular weight of 192.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzothiophene-3-carboxylate is sourced from PubChem (CID 12514024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).