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

C23H29NO5S — CID 11502897

IUPAC5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20?/m1/s1
InChIKeyNGKFLYGSJDSBQC-QSVWIEALSA-N
MW431.55 g/mol
LogP4.77
Rot. Bonds11

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

5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 11502897) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID11502897
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20?/m1/s1
InChIKeyNGKFLYGSJDSBQC-QSVWIEALSA-N
XLogP4.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Simenepag Isopropyl
CID 46902081
5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855865
5-(3-{(S)-1-[4-(1-hydroxyhexyl)-phenyl]-5-oxo-pyrrolidin-2-yl}-propyl)-thiophene-2-carboxylic acid
CID 11855868
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
Aganepag Isopropyl
CID 46928007
5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855325
3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 11855593
5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855594
5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855866
5-[[(2R)-1-[4-(1-hydroxypropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855867
5-[3-[(2S)-1-(4-hexanoylphenyl)-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 11855870
5-[[(2R)-1-(4-hexanoylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855871

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 11502897) is 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is NGKFLYGSJDSBQC-QSVWIEALSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20?/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 431.55 g/mol, XLogP of 4.77, 11 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-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11502897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).