5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid

C21H25NO5S — CID 69131066

IUPAC5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid
SMILESO=C1CC[C@@H](COC(c2ccc(CCCCO)cc2)c2ccc(C(=O)O)s2)N1
InChIInChI=1S/C21H25NO5S/c23-12-2-1-3-14-4-6-15(7-5-14)20(17-9-10-18(28-17)21(25)26)27-13-16-8-11-19(24)22-16/h4-7,9-10,16,20,23H,1-3,8,11-13H2,(H,22,24)(H,25,26)/t16-,20?/m0/s1
InChIKeyNZTKUJGSJPPZCC-DJZRFWRSSA-N
MW403.50 g/mol
LogP3.15
Rot. Bonds10

About 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid

5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid (PubChem CID 69131066) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid
PubChem CID69131066
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid
SMILESO=C1CC[C@@H](COC(c2ccc(CCCCO)cc2)c2ccc(C(=O)O)s2)N1
InChIInChI=1S/C21H25NO5S/c23-12-2-1-3-14-4-6-15(7-5-14)20(17-9-10-18(28-17)21(25)26)27-13-16-8-11-19(24)22-16/h4-7,9-10,16,20,23H,1-3,8,11-13H2,(H,22,24)(H,25,26)/t16-,20?/m0/s1
InChIKeyNZTKUJGSJPPZCC-DJZRFWRSSA-N
XLogP3.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid (CID 69131066) is 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid is O=C1CC[C@@H](COC(c2ccc(CCCCO)cc2)c2ccc(C(=O)O)s2)N1.
What is the InChIKey of 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid?
The InChIKey is NZTKUJGSJPPZCC-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H25NO5S/c23-12-2-1-3-14-4-6-15(7-5-14)20(17-9-10-18(28-17)21(25)26)27-13-16-8-11-19(24)22-16/h4-7,9-10,16,20,23H,1-3,8,11-13H2,(H,22,24)(H,25,26)/t16-,20?/m0/s1.
What are the key properties of 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid?
5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).