2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C11H13NO3S — CID 540569

IUPAC2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyYQJPHNLITLRBAJ-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.28
Rot. Bonds2

About 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 540569) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID540569
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyYQJPHNLITLRBAJ-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 540569) is 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(=O)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is YQJPHNLITLRBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 540569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).