5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C22H29F2NO4S — CID 162566739

IUPAC5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCC#CCC(C)[C@@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H29F2NO4S/c1-3-4-5-7-15(2)18(26)11-9-16-14-22(23,24)21(29)25(16)13-6-8-17-10-12-19(30-17)20(27)28/h10,12,15-16,18,26H,3,6-9,11,13-14H2,1-2H3,(H,27,28)/t15?,16-,18-/m0/s1
InChIKeyFPOWHJKRGACEQZ-YLGOGADGSA-N
MW441.54 g/mol
LogP4.20
Rot. Bonds10

About 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 162566739) has the molecular formula C22H29F2NO4S and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID162566739
Molecular FormulaC22H29F2NO4S
Molecular Weight441.54 g/mol
Exact Mass441.18
IUPAC Name5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCC#CCC(C)[C@@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H29F2NO4S/c1-3-4-5-7-15(2)18(26)11-9-16-14-22(23,24)21(29)25(16)13-6-8-17-10-12-19(30-17)20(27)28/h10,12,15-16,18,26H,3,6-9,11,13-14H2,1-2H3,(H,27,28)/t15?,16-,18-/m0/s1
InChIKeyFPOWHJKRGACEQZ-YLGOGADGSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 162566739) is 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is CCC#CCC(C)[C@@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FPOWHJKRGACEQZ-YLGOGADGSA-N. The full InChI is InChI=1S/C22H29F2NO4S/c1-3-4-5-7-15(2)18(26)11-9-16-14-22(23,24)21(29)25(16)13-6-8-17-10-12-19(30-17)20(27)28/h10,12,15-16,18,26H,3,6-9,11,13-14H2,1-2H3,(H,27,28)/t15?,16-,18-/m0/s1.
What are the key properties of 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 441.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 162566739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).