(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid

C17H19NO3S2 — CID 95314645

IUPAC(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2CCc2cccs2)s1
InChIInChI=1S/C17H19NO3S2/c1-11-4-6-14(23-11)16-13(17(20)21)5-7-15(19)18(16)9-8-12-3-2-10-22-12/h2-4,6,10,13,16H,5,7-9H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyOUKBJPIOKYHCDC-BBRMVZONSA-N
MW349.48 g/mol
LogP3.73
Rot. Bonds5

About (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid

(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid (PubChem CID 95314645) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
PubChem CID95314645
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2CCc2cccs2)s1
InChIInChI=1S/C17H19NO3S2/c1-11-4-6-14(23-11)16-13(17(20)21)5-7-15(19)18(16)9-8-12-3-2-10-22-12/h2-4,6,10,13,16H,5,7-9H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyOUKBJPIOKYHCDC-BBRMVZONSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(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
1-cyclopropyl-2-(5-methylthiophen-2-yl)-6-oxopiperidine-3-carboxylic acid
CID 63379529
(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291557
4-propan-2-yl-3-(2-thiophen-2-ylethyl)-1,3-oxazolidin-2-one
CID 13476319
(2S,3R)-2-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-6-oxopiperidine-3-carboxylic acid
CID 95291759
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
4-methyl-1-(2-thiophen-2-ylethyl)piperidine-2,6-dione
CID 13455297
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 32695368

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid (CID 95314645) is (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid is Cc1ccc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2CCc2cccs2)s1.
What is the InChIKey of (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The InChIKey is OUKBJPIOKYHCDC-BBRMVZONSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-11-4-6-14(23-11)16-13(17(20)21)5-7-15(19)18(16)9-8-12-3-2-10-22-12/h2-4,6,10,13,16H,5,7-9H2,1H3,(H,20,21)/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid has a molecular weight of 349.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95314645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).