4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid

C21H21Cl2NO5S — CID 58184424

IUPAC4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid
SMILESO=C(O)c1cc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cc(Cl)n1
InChIInChI=1S/C21H21Cl2NO5S/c22-15-10-17(25)14(6-4-11-8-16(20(26)27)24-19(23)9-11)13(15)3-1-2-12-5-7-18(30-12)21(28)29/h4-9,13-15,17,25H,1-3,10H2,(H,26,27)(H,28,29)/b6-4+/t13-,14-,15-,17-/m1/s1
InChIKeyOAOVTNDLVLQESP-NTYUJXGYSA-N
MW470.37 g/mol
LogP4.83
Rot. Bonds8

About 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid

4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid (PubChem CID 58184424) has the molecular formula C21H21Cl2NO5S and a molecular weight of 470.37 g/mol. Its IUPAC name is 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid
PubChem CID58184424
Molecular FormulaC21H21Cl2NO5S
Molecular Weight470.37 g/mol
Exact Mass469.05
IUPAC Name4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid
SMILESO=C(O)c1cc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cc(Cl)n1
InChIInChI=1S/C21H21Cl2NO5S/c22-15-10-17(25)14(6-4-11-8-16(20(26)27)24-19(23)9-11)13(15)3-1-2-12-5-7-18(30-12)21(28)29/h4-9,13-15,17,25H,1-3,10H2,(H,26,27)(H,28,29)/b6-4+/t13-,14-,15-,17-/m1/s1
InChIKeyOAOVTNDLVLQESP-NTYUJXGYSA-N
XLogP4.83
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68725536
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[2-(3-hydroxy-5-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123353886
[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
CID 89420431
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184499
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153292
5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74320156
5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123819030
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 173487594
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 87351764
5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 118036749
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid (CID 58184424) is 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid is O=C(O)c1cc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cc(Cl)n1.
What is the InChIKey of 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid?
The InChIKey is OAOVTNDLVLQESP-NTYUJXGYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5S/c22-15-10-17(25)14(6-4-11-8-16(20(26)27)24-19(23)9-11)13(15)3-1-2-12-5-7-18(30-12)21(28)29/h4-9,13-15,17,25H,1-3,10H2,(H,26,27)(H,28,29)/b6-4+/t13-,14-,15-,17-/m1/s1.
What are the key properties of 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid?
4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid has a molecular weight of 470.37 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 58184424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).