5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid

C25H31NO2S — CID 59202128

IUPAC5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCCc1ccc(-n2cccc2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H31NO2S/c1-2-3-4-5-6-9-20-13-15-22(16-14-20)26-19-8-11-21(26)10-7-12-23-17-18-24(29-23)25(27)28/h8,11,13-19H,2-7,9-10,12H2,1H3,(H,27,28)
InChIKeyFNQLSXOTQXQRNV-UHFFFAOYSA-N
MW409.60 g/mol
LogP6.93
Rot. Bonds12

About 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59202128) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
PubChem CID59202128
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCCc1ccc(-n2cccc2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H31NO2S/c1-2-3-4-5-6-9-20-13-15-22(16-14-20)26-19-8-11-21(26)10-7-12-23-17-18-24(29-23)25(27)28/h8,11,13-19H,2-7,9-10,12H2,1H3,(H,27,28)
InChIKeyFNQLSXOTQXQRNV-UHFFFAOYSA-N
XLogP6.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-[1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophen-2-yl]phosphonic acid
CID 59202125
5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane
CID 143636457
5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 148785847
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
1-(4-methoxyphenyl)-2-pentylpyrrole
CID 86037398
5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 144752358
propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate
CID 91439202
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994
1-benzyl-2-heptylpyrrole
CID 102411152

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid (CID 59202128) is 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid is CCCCCCCc1ccc(-n2cccc2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FNQLSXOTQXQRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-2-3-4-5-6-9-20-13-15-22(16-14-20)26-19-8-11-21(26)10-7-12-23-17-18-24(29-23)25(27)28/h8,11,13-19H,2-7,9-10,12H2,1H3,(H,27,28).
What are the key properties of 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 409.60 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59202128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).