5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid

C24H31NO5S — CID 77246132

IUPAC5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
SMILESCCCCCCC(O)c1ccc(C(OCC2CCC(=O)N2)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-5-6-19(26)16-7-9-17(10-8-16)23(20-12-13-21(31-20)24(28)29)30-15-18-11-14-22(27)25-18/h7-10,12-13,18-19,23,26H,2-6,11,14-15H2,1H3,(H,25,27)(H,28,29)
InChIKeyRMJPZKKDOCDGTK-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.83
Rot. Bonds12

About 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid

5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid (PubChem CID 77246132) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
PubChem CID77246132
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
SMILESCCCCCCC(O)c1ccc(C(OCC2CCC(=O)N2)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-5-6-19(26)16-7-9-17(10-8-16)23(20-12-13-21(31-20)24(28)29)30-15-18-11-14-22(27)25-18/h7-10,12-13,18-19,23,26H,2-6,11,14-15H2,1H3,(H,25,27)(H,28,29)
InChIKeyRMJPZKKDOCDGTK-UHFFFAOYSA-N
XLogP4.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.83
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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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-(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-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054391
4-(5-((S)-hydroxy((2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl)methyl)thiophen-2-yl)benzoic acid
CID 10294834
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054387
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054462
methyl 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-carboxylate
CID 90054486
5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90054519
5-(3-((2R)-2-((3R,E)-3-Hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 131745830

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid (CID 77246132) is 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid is CCCCCCC(O)c1ccc(C(OCC2CCC(=O)N2)c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The InChIKey is RMJPZKKDOCDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-2-3-4-5-6-19(26)16-7-9-17(10-8-16)23(20-12-13-21(31-20)24(28)29)30-15-18-11-14-22(27)25-18/h7-10,12-13,18-19,23,26H,2-6,11,14-15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 77246132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).