5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid

C19H27NO4S — CID 10109445

IUPAC5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1
InChIInChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1
InChIKeyXSQGDFANXYXTME-ODYMAQSMSA-N
MW365.50 g/mol
LogP3.48
Rot. Bonds10

About 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid

5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 10109445) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
PubChem CID10109445
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1
InChIInChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1
InChIKeyXSQGDFANXYXTME-ODYMAQSMSA-N
XLogP3.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 10112412
5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid
CID 57396659
5-(3-((S)-2-(4-(4-ethylphenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409693
5-(3-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409733
5-(3-((S)-2-((R)-4-(4-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409907
5-(3-((S)-2-(4-(3-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409917
5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 72948294
5-(3-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-2-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 72948479
5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 72948663
5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054391
5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054392
5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054429

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid (CID 10109445) is 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
The InChIKey is XSQGDFANXYXTME-ODYMAQSMSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1.
What are the key properties of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10109445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).