2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid

C16H19NO3S — CID 79612715

IUPAC2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C16H19NO3S/c18-15(19)9-11-5-7-17(8-6-11)16(20)13-10-21-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H,18,19)
InChIKeyURBCSQWHORGAFU-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.59
Rot. Bonds3

About 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid

2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 79612715) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
PubChem CID79612715
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C16H19NO3S/c18-15(19)9-11-5-7-17(8-6-11)16(20)13-10-21-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H,18,19)
InChIKeyURBCSQWHORGAFU-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 120815594
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid (CID 79612715) is 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C2CSc3ccccc32)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is URBCSQWHORGAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-15(19)9-11-5-7-17(8-6-11)16(20)13-10-21-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H,18,19).
What are the key properties of 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79612715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).