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

C15H15NO4S — CID 125023417

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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Related Compounds

3-(4-acetylmorpholin-2-yl)-N-tert-butyl-1-benzothiophene-2-carboxamide
CID 110251688
3-(4-acetylmorpholin-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251209
3-(4-acetylmorpholin-2-yl)-N-methyl-N-(2-pyridin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 110253943
3-(4-cyclopentylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxylic acid
CID 164708196
3-[(2R)-4-(2-acetamidoacetyl)morpholin-2-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 92618942
N-methyl-3-[4-(1-methylindole-3-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110269854
N-methyl-3-[(2S)-4-(2-propan-2-yloxyacetyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619469
3-[(2S)-4-(cyclopentanecarbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619483
3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 164708175
morpholin-4-yl-[3-[(2R)-4-pyrimidin-2-ylmorpholin-2-yl]-1-benzothiophen-2-yl]methanone
CID 92619490
3-[4-(1-methyl-6-oxopyridine-3-carbonyl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110251191
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619603

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).