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3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid

C15H15NO4S — CID 125023417

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)N1CCO[C@@H](c2c(C(=O)O)sc3ccccc23)C1
InChIInChI=1S/C15H15NO4S/c1-9(17)16-6-7-20-11(8-16)13-10-4-2-3-5-12(10)21-14(13)15(18)19/h2-5,11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyYYBSIGTWIDKTQV-LLVKDONJSA-N
MW305.35 g/mol
LogP2.52
Rot. Bonds2

About 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid

3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 125023417) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID125023417
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)N1CCO[C@@H](c2c(C(=O)O)sc3ccccc23)C1
InChIInChI=1S/C15H15NO4S/c1-9(17)16-6-7-20-11(8-16)13-10-4-2-3-5-12(10)21-14(13)15(18)19/h2-5,11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyYYBSIGTWIDKTQV-LLVKDONJSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid (CID 125023417) is 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid is CC(=O)N1CCO[C@@H](c2c(C(=O)O)sc3ccccc23)C1.
What is the InChIKey of 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is YYBSIGTWIDKTQV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9(17)16-6-7-20-11(8-16)13-10-4-2-3-5-12(10)21-14(13)15(18)19/h2-5,11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 125023417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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