5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide

C20H32N2O6S2 — CID 68605338

IUPAC5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide
SMILESCCCCC[C@H](O)CC[C@@H](OCC1CCC(=O)N1)c1ccc(C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C20H32N2O6S2/c1-3-4-5-6-15(23)8-9-16(28-13-14-7-12-19(24)21-14)17-10-11-18(29-17)20(25)22-30(2,26)27/h10-11,14-16,23H,3-9,12-13H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-,16+/m0/s1
InChIKeyWBLWDCGOLGDEJE-MERJSTESSA-N
MW460.62 g/mol
LogP2.50
Rot. Bonds13

About 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide

5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide (PubChem CID 68605338) has the molecular formula C20H32N2O6S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide
PubChem CID68605338
Molecular FormulaC20H32N2O6S2
Molecular Weight460.62 g/mol
Exact Mass460.17
IUPAC Name5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide
SMILESCCCCC[C@H](O)CC[C@@H](OCC1CCC(=O)N1)c1ccc(C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C20H32N2O6S2/c1-3-4-5-6-15(23)8-9-16(28-13-14-7-12-19(24)21-14)17-10-11-18(29-17)20(25)22-30(2,26)27/h10-11,14-16,23H,3-9,12-13H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-,16+/m0/s1
InChIKeyWBLWDCGOLGDEJE-MERJSTESSA-N
XLogP2.50
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 77246132
5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 68580281
N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide
CID 68721434
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
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
CID 22839958
5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid
CID 68580277
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
5-[[(4-hexanoylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 69131075
propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 59378178
(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
CID 56659135

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide (CID 68605338) is 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide is CCCCC[C@H](O)CC[C@@H](OCC1CCC(=O)N1)c1ccc(C(=O)NS(C)(=O)=O)s1.
What is the InChIKey of 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide?
The InChIKey is WBLWDCGOLGDEJE-MERJSTESSA-N. The full InChI is InChI=1S/C20H32N2O6S2/c1-3-4-5-6-15(23)8-9-16(28-13-14-7-12-19(24)21-14)17-10-11-18(29-17)20(25)22-30(2,26)27/h10-11,14-16,23H,3-9,12-13H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-,16+/m0/s1.
What are the key properties of 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide?
5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 2.50, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4S)-4-hydroxy-1-[(5-oxopyrrolidin-2-yl)methoxy]nonyl]-N-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 68605338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).