5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid

C13H19NO2S — CID 70541058

IUPAC5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid
SMILESC=CCC(CCCC)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C13H19NO2S/c1-3-5-7-10(6-4-2)14-12-9-8-11(17-12)13(15)16/h4,8-10,14H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyRWEGWXKGWUPSMX-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.99
Rot. Bonds8

About 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid

5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid (PubChem CID 70541058) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid
PubChem CID70541058
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid
SMILESC=CCC(CCCC)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C13H19NO2S/c1-3-5-7-10(6-4-2)14-12-9-8-11(17-12)13(15)16/h4,8-10,14H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyRWEGWXKGWUPSMX-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid (CID 70541058) is 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid is C=CCC(CCCC)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid?
The InChIKey is RWEGWXKGWUPSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-5-7-10(6-4-2)14-12-9-8-11(17-12)13(15)16/h4,8-10,14H,2-3,5-7H2,1H3,(H,15,16).
What are the key properties of 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid?
5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oct-1-en-4-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 70541058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).