5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid

C23H27NO5S — CID 69131075

IUPAC5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
SMILESCCCCCC(=O)c1ccc(C(OCc2ccc(C(=O)O)s2)C2CCC(=O)N2)cc1
InChIInChI=1S/C23H27NO5S/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)22(18-11-13-21(26)24-18)29-14-17-10-12-20(30-17)23(27)28/h6-10,12,18,22H,2-5,11,13-14H2,1H3,(H,24,26)(H,27,28)
InChIKeyUJZJNHGHPZQPPM-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.75
Rot. Bonds11

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

5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid (PubChem CID 69131075) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
PubChem CID69131075
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
SMILESCCCCCC(=O)c1ccc(C(OCc2ccc(C(=O)O)s2)C2CCC(=O)N2)cc1
InChIInChI=1S/C23H27NO5S/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)22(18-11-13-21(26)24-18)29-14-17-10-12-20(30-17)23(27)28/h6-10,12,18,22H,2-5,11,13-14H2,1H3,(H,24,26)(H,27,28)
InChIKeyUJZJNHGHPZQPPM-UHFFFAOYSA-N
XLogP4.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide
CID 68721434
methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate
CID 67271266
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 77246132
1-(4-cyclopropyloxyphenyl)nonan-1-one
CID 115812846
methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate
CID 59166676
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
methyl 4-nonanoylbenzoate
CID 70923237
5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 68580281
5-(propoxymethyl)thiophene-2-carboxylic acid
CID 63380315
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one
CID 24723435

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid (CID 69131075) is 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid is CCCCCC(=O)c1ccc(C(OCc2ccc(C(=O)O)s2)C2CCC(=O)N2)cc1.
What is the InChIKey of 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The InChIKey is UJZJNHGHPZQPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)22(18-11-13-21(26)24-18)29-14-17-10-12-20(30-17)23(27)28/h6-10,12,18,22H,2-5,11,13-14H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid has a molecular weight of 429.54 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69131075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).