2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid

C26H33NO4S — CID 143727968

IUPAC2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid
SMILESCCCCCC(O)c1ccc(C2=C(CN=O)CC[C@@H]2CCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C26H33NO4S/c1-2-3-4-5-24(28)18-6-8-19(9-7-18)26-20(10-11-21(26)17-27-31)12-13-22-14-15-23(32-22)16-25(29)30/h6-9,14-15,20,24,28H,2-5,10-13,16-17H2,1H3,(H,29,30)/t20-,24?/m1/s1
InChIKeyLSBMQWPSIWJSHG-CGHJUBPDSA-N
MW455.62 g/mol
LogP6.55
Rot. Bonds13

About 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid

2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid (PubChem CID 143727968) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid
PubChem CID143727968
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid
SMILESCCCCCC(O)c1ccc(C2=C(CN=O)CC[C@@H]2CCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C26H33NO4S/c1-2-3-4-5-24(28)18-6-8-19(9-7-18)26-20(10-11-21(26)17-27-31)12-13-22-14-15-23(32-22)16-25(29)30/h6-9,14-15,20,24,28H,2-5,10-13,16-17H2,1H3,(H,29,30)/t20-,24?/m1/s1
InChIKeyLSBMQWPSIWJSHG-CGHJUBPDSA-N
XLogP6.55
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.55
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

2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 159744476
5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998432
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59298761
5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355164
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid
CID 59355140
2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
CID 68703274
2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
CID 59355068
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid
CID 91423258
5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
CID 59355131
(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
CID 143727954

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid (CID 143727968) is 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid is CCCCCC(O)c1ccc(C2=C(CN=O)CC[C@@H]2CCc2ccc(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid?
The InChIKey is LSBMQWPSIWJSHG-CGHJUBPDSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-2-3-4-5-24(28)18-6-8-19(9-7-18)26-20(10-11-21(26)17-27-31)12-13-22-14-15-23(32-22)16-25(29)30/h6-9,14-15,20,24,28H,2-5,10-13,16-17H2,1H3,(H,29,30)/t20-,24?/m1/s1.
What are the key properties of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid?
2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid has a molecular weight of 455.62 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(nitrosomethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 143727968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).