4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

C14H19NO2S — CID 106178040

IUPAC4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCC1=CCCC1
InChIInChI=1S/C14H19NO2S/c1-10-12(8-13(18-10)14(16)17)9-15-7-6-11-4-2-3-5-11/h4,8,15H,2-3,5-7,9H2,1H3,(H,16,17)
InChIKeyFZLKNDANGZNDRV-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.34
Rot. Bonds6

About 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 106178040) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID106178040
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCC1=CCCC1
InChIInChI=1S/C14H19NO2S/c1-10-12(8-13(18-10)14(16)17)9-15-7-6-11-4-2-3-5-11/h4,8,15H,2-3,5-7,9H2,1H3,(H,16,17)
InChIKeyFZLKNDANGZNDRV-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
CID 106178055
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265008
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082
N-[2-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenyl]acetamide
CID 103845316
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811
3-[2-(cyclopenten-1-yl)ethylamino]propanoic acid
CID 106173967
(2S)-1-[2-(cyclopenten-1-yl)ethylamino]propan-2-ol
CID 106174090
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106178052
2-[2-(cyclopenten-1-yl)ethylamino]-N-methylacetamide
CID 106173871

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 106178040) is 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCCC1=CCCC1.
What is the InChIKey of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is FZLKNDANGZNDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-12(8-13(18-10)14(16)17)9-15-7-6-11-4-2-3-5-11/h4,8,15H,2-3,5-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 106178040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).