(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid

C18H21NO4S — CID 95281291

IUPAC(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1csc2ccccc12
InChIInChI=1S/C18H21NO4S/c1-23-10-4-9-19-16(20)8-7-13(18(21)22)17(19)14-11-24-15-6-3-2-5-12(14)15/h2-3,5-6,11,13,17H,4,7-10H2,1H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyKFCJSYCQUHIIAG-GUYCJALGSA-N
MW347.44 g/mol
LogP3.30
Rot. Bonds6

About (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid

(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 95281291) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID95281291
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1csc2ccccc12
InChIInChI=1S/C18H21NO4S/c1-23-10-4-9-19-16(20)8-7-13(18(21)22)17(19)14-11-24-15-6-3-2-5-12(14)15/h2-3,5-6,11,13,17H,4,7-10H2,1H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyKFCJSYCQUHIIAG-GUYCJALGSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281292
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 95276734
(2R,3R)-2-(2-ethoxyphenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 16765267
1-(2-methoxyethyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-oxopiperidine-3-carboxylic acid
CID 104771708
(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291445
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
(2R,3R)-2-(2-methylphenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291505
(2R,3R)-2-(2-fluorophenyl)-1-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
CID 110087175
(2S,3R)-2-(2-chlorophenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 51982847
(2S,3R)-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51982857

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid (CID 95281291) is (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid is COCCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1csc2ccccc12.
What is the InChIKey of (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is KFCJSYCQUHIIAG-GUYCJALGSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-23-10-4-9-19-16(20)8-7-13(18(21)22)17(19)14-11-24-15-6-3-2-5-12(14)15/h2-3,5-6,11,13,17H,4,7-10H2,1H3,(H,21,22)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95281291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).