5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid

C25H43NO3S — CID 54476746

IUPAC5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(Nc1ccc(C(=O)O)s1)C(=O)CCC
InChIInChI=1S/C25H43NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(22(27)17-4-2)26-24-20-19-23(30-24)25(28)29/h19-21,26H,3-18H2,1-2H3,(H,28,29)
InChIKeyXMCVCRMPUFNGIF-UHFFFAOYSA-N
MW437.69 g/mol
LogP8.08
Rot. Bonds20

About 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid

5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid (PubChem CID 54476746) has the molecular formula C25H43NO3S and a molecular weight of 437.69 g/mol. Its IUPAC name is 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid
PubChem CID54476746
Molecular FormulaC25H43NO3S
Molecular Weight437.69 g/mol
Exact Mass437.30
IUPAC Name5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(Nc1ccc(C(=O)O)s1)C(=O)CCC
InChIInChI=1S/C25H43NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(22(27)17-4-2)26-24-20-19-23(30-24)25(28)29/h19-21,26H,3-18H2,1-2H3,(H,28,29)
InChIKeyXMCVCRMPUFNGIF-UHFFFAOYSA-N
XLogP8.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 58.08
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid (CID 54476746) is 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid is CCCCCCCCCCCCCCCC(Nc1ccc(C(=O)O)s1)C(=O)CCC.
What is the InChIKey of 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid?
The InChIKey is XMCVCRMPUFNGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(22(27)17-4-2)26-24-20-19-23(30-24)25(28)29/h19-21,26H,3-18H2,1-2H3,(H,28,29).
What are the key properties of 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid?
5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid has a molecular weight of 437.69 g/mol, XLogP of 8.08, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxoicosan-5-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 54476746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).