(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid

C16H17NO3S2 — CID 95763653

IUPAC(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCc2cccs2)C1c1ccsc1
InChIInChI=1S/C16H17NO3S2/c18-14-4-3-13(16(19)20)15(11-6-9-21-10-11)17(14)7-5-12-2-1-8-22-12/h1-2,6,8-10,13,15H,3-5,7H2,(H,19,20)/t13-,15?/m1/s1
InChIKeyLTNKKEJCPMSHQN-AFYYWNPRSA-N
MW335.45 g/mol
LogP3.42
Rot. Bonds5

About (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid

(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid (PubChem CID 95763653) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
PubChem CID95763653
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCc2cccs2)C1c1ccsc1
InChIInChI=1S/C16H17NO3S2/c18-14-4-3-13(16(19)20)15(11-6-9-21-10-11)17(14)7-5-12-2-1-8-22-12/h1-2,6,8-10,13,15H,3-5,7H2,(H,19,20)/t13-,15?/m1/s1
InChIKeyLTNKKEJCPMSHQN-AFYYWNPRSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95314645
(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
CID 95291466
(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291481
(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95318032
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291557
1-(cyclopropylmethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 102549060
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95276730
(2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291497

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid (CID 95763653) is (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N(CCc2cccs2)C1c1ccsc1.
What is the InChIKey of (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The InChIKey is LTNKKEJCPMSHQN-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-14-4-3-13(16(19)20)15(11-6-9-21-10-11)17(14)7-5-12-2-1-8-22-12/h1-2,6,8-10,13,15H,3-5,7H2,(H,19,20)/t13-,15?/m1/s1.
What are the key properties of (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95763653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).