2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid

C13H21NO2S2 — CID 106807267

IUPAC2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
SMILESCCNC(CC)(CCCSc1cccs1)C(=O)O
InChIInChI=1S/C13H21NO2S2/c1-3-13(12(15)16,14-4-2)8-6-10-18-11-7-5-9-17-11/h5,7,9,14H,3-4,6,8,10H2,1-2H3,(H,15,16)
InChIKeyHQXADVHAXCZVHT-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.46
Rot. Bonds9

About 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid

2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid (PubChem CID 106807267) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
PubChem CID106807267
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
SMILESCCNC(CC)(CCCSc1cccs1)C(=O)O
InChIInChI=1S/C13H21NO2S2/c1-3-13(12(15)16,14-4-2)8-6-10-18-11-7-5-9-17-11/h5,7,9,14H,3-4,6,8,10H2,1-2H3,(H,15,16)
InChIKeyHQXADVHAXCZVHT-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807269
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
CID 106807288
2-ethyl-2-(thiophen-2-ylmethylamino)hexanoic acid
CID 63944724
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
N-(3-thiophen-2-ylsulfanylpropyl)acetamide
CID 58169495
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
CID 106807412
2-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851
2-ethyl-2-(ethylamino)-5-(2-methylbutylsulfanyl)pentanoic acid
CID 107756102
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 106807442

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid (CID 106807267) is 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid is CCNC(CC)(CCCSc1cccs1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid?
The InChIKey is HQXADVHAXCZVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-13(12(15)16,14-4-2)8-6-10-18-11-7-5-9-17-11/h5,7,9,14H,3-4,6,8,10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid?
2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid has a molecular weight of 287.45 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid is sourced from PubChem (CID 106807267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).