5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C23H29F2NO3S — CID 144557357

IUPAC5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C23H29F2NO3S/c1-3-4-5-6-9-17(2)10-7-11-18-16-23(24,25)22(29)26(18)15-8-12-19-13-14-20(30-19)21(27)28/h7,11,13-14,17-18H,3-4,8-10,12,15-16H2,1-2H3,(H,27,28)/b11-7+
InChIKeySMXIEUCAAFBEDQ-YRNVUSSQSA-N
MW437.55 g/mol
LogP5.39
Rot. Bonds10

About 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 144557357) has the molecular formula C23H29F2NO3S and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID144557357
Molecular FormulaC23H29F2NO3S
Molecular Weight437.55 g/mol
Exact Mass437.18
IUPAC Name5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C23H29F2NO3S/c1-3-4-5-6-9-17(2)10-7-11-18-16-23(24,25)22(29)26(18)15-8-12-19-13-14-20(30-19)21(27)28/h7,11,13-14,17-18H,3-4,8-10,12,15-16H2,1-2H3,(H,27,28)/b11-7+
InChIKeySMXIEUCAAFBEDQ-YRNVUSSQSA-N
XLogP5.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 144557357) is 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is CCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is SMXIEUCAAFBEDQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H29F2NO3S/c1-3-4-5-6-9-17(2)10-7-11-18-16-23(24,25)22(29)26(18)15-8-12-19-13-14-20(30-19)21(27)28/h7,11,13-14,17-18H,3-4,8-10,12,15-16H2,1-2H3,(H,27,28)/b11-7+.
What are the key properties of 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 437.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 144557357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).