5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

C21H25NO5S — CID 11855866

IUPAC5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C21H25NO5S/c1-2-3-18(23)14-4-6-15(7-5-14)22-16(8-11-20(22)24)12-27-13-17-9-10-19(28-17)21(25)26/h4-7,9-10,16,18,23H,2-3,8,11-13H2,1H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyZCICNSSKXNMYFG-PYUWXLGESA-N
MW403.50 g/mol
LogP3.99
Rot. Bonds9

About 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 11855866) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID11855866
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C21H25NO5S/c1-2-3-18(23)14-4-6-15(7-5-14)22-16(8-11-20(22)24)12-27-13-17-9-10-19(28-17)21(25)26/h4-7,9-10,16,18,23H,2-3,8,11-13H2,1H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyZCICNSSKXNMYFG-PYUWXLGESA-N
XLogP3.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 11855866) is 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is ZCICNSSKXNMYFG-PYUWXLGESA-N. The full InChI is InChI=1S/C21H25NO5S/c1-2-3-18(23)14-4-6-15(7-5-14)22-16(8-11-20(22)24)12-27-13-17-9-10-19(28-17)21(25)26/h4-7,9-10,16,18,23H,2-3,8,11-13H2,1H3,(H,25,26)/t16-,18?/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11855866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).