4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid

C14H19NO3S2 — CID 63125405

IUPAC4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CSc2cccs2)CC1
InChIInChI=1S/C14H19NO3S2/c1-2-14(13(17)18)5-7-15(8-6-14)11(16)10-20-12-4-3-9-19-12/h3-4,9H,2,5-8,10H2,1H3,(H,17,18)
InChIKeyIICHXLBKBRNMDG-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.94
Rot. Bonds5

About 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid

4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid (PubChem CID 63125405) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
PubChem CID63125405
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CSc2cccs2)CC1
InChIInChI=1S/C14H19NO3S2/c1-2-14(13(17)18)5-7-15(8-6-14)11(16)10-20-12-4-3-9-19-12/h3-4,9H,2,5-8,10H2,1H3,(H,17,18)
InChIKeyIICHXLBKBRNMDG-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
1-(4-hydroxypiperidin-1-yl)-2-thiophen-2-ylsulfanylethanone
CID 43427796
2-[1-(2-thiophen-2-ylsulfanylacetyl)piperidin-4-yl]acetic acid
CID 78980678
4-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 80722619
2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681177
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 112627208
7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996074
4-ethyl-1-[2-(2-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63124786
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 63308244
4-propyl-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 63125245
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885271

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid (CID 63125405) is 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CSc2cccs2)CC1.
What is the InChIKey of 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid?
The InChIKey is IICHXLBKBRNMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-2-14(13(17)18)5-7-15(8-6-14)11(16)10-20-12-4-3-9-19-12/h3-4,9H,2,5-8,10H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid?
4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63125405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).