5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

C24H31NO4S — CID 11855868

IUPAC5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h9-12,14-15,18,21,26H,2-8,13,16H2,1H3,(H,28,29)/t18-,21?/m0/s1
InChIKeyWXWCSPFQIXPFLD-YMXDCFFPSA-N
MW429.58 g/mol
LogP5.58
Rot. Bonds11

About 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 11855868) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
PubChem CID11855868
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h9-12,14-15,18,21,26H,2-8,13,16H2,1H3,(H,28,29)/t18-,21?/m0/s1
InChIKeyWXWCSPFQIXPFLD-YMXDCFFPSA-N
XLogP5.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (CID 11855868) is 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is WXWCSPFQIXPFLD-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h9-12,14-15,18,21,26H,2-8,13,16H2,1H3,(H,28,29)/t18-,21?/m0/s1.
What are the key properties of 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 429.58 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11855868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).