5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid

C24H31NO5S — CID 68580281

IUPAC5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc([C@@H](OCC2CCCC(=O)N2)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-7-19(26)16-9-11-17(12-10-16)23(20-13-14-21(31-20)24(28)29)30-15-18-6-5-8-22(27)25-18/h9-14,18-19,23,26H,2-8,15H2,1H3,(H,25,27)(H,28,29)/t18?,19?,23-/m1/s1
InChIKeyFPWRTAGDSRUXTQ-MTNXOHHFSA-N
MW445.58 g/mol
LogP4.83
Rot. Bonds11

About 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid

5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid (PubChem CID 68580281) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
PubChem CID68580281
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc([C@@H](OCC2CCCC(=O)N2)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-7-19(26)16-9-11-17(12-10-16)23(20-13-14-21(31-20)24(28)29)30-15-18-6-5-8-22(27)25-18/h9-14,18-19,23,26H,2-8,15H2,1H3,(H,25,27)(H,28,29)/t18?,19?,23-/m1/s1
InChIKeyFPWRTAGDSRUXTQ-MTNXOHHFSA-N
XLogP4.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
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'}

Analyze 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 77246132
5-[[4-(4-hydroxybutyl)phenyl]-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid
CID 69469702
5-[[4-(4-hydroxybutyl)phenyl]-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid
CID 69131066
5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid
CID 68580277
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide
CID 68605338
propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
CID 174754420
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate
CID 69056439
5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998432
5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355164

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid (CID 68580281) is 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc([C@@H](OCC2CCCC(=O)N2)c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
The InChIKey is FPWRTAGDSRUXTQ-MTNXOHHFSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-2-3-4-7-19(26)16-9-11-17(12-10-16)23(20-13-14-21(31-20)24(28)29)30-15-18-6-5-8-22(27)25-18/h9-14,18-19,23,26H,2-8,15H2,1H3,(H,25,27)(H,28,29)/t18?,19?,23-/m1/s1.
What are the key properties of 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid?
5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68580281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).