3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid

C17H19NO3S — CID 124700764

IUPAC3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C17H19NO3S/c19-16(20)8-7-12-4-3-9-18(10-12)17(21)14-11-22-15-6-2-1-5-13(14)15/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,20)/t12-/m0/s1
InChIKeyIKBAYINUUKCJAP-LBPRGKRZSA-N
MW317.41 g/mol
LogP3.62
Rot. Bonds4

About 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid

3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 124700764) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID124700764
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C17H19NO3S/c19-16(20)8-7-12-4-3-9-18(10-12)17(21)14-11-22-15-6-2-1-5-13(14)15/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,20)/t12-/m0/s1
InChIKeyIKBAYINUUKCJAP-LBPRGKRZSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-3-yl-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55185518
1-benzothiophen-3-yl-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
CID 166435479
3-[(3R)-1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124701897
3-[(3R)-1-[2-(cyclopropylmethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 129415483
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
1-benzothiophen-3-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 154738823
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid (CID 124700764) is 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)c2csc3ccccc23)C1.
What is the InChIKey of 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is IKBAYINUUKCJAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-16(20)8-7-12-4-3-9-18(10-12)17(21)14-11-22-15-6-2-1-5-13(14)15/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,20)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid?
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).