5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C21H24ClNO3S — CID 58184499

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCc1ccc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cn1
InChIInChI=1S/C21H24ClNO3S/c1-13-5-6-14(12-23-13)7-9-17-16(18(22)11-19(17)24)4-2-3-15-8-10-20(27-15)21(25)26/h5-10,12,16-19,24H,2-4,11H2,1H3,(H,25,26)/b9-7+/t16-,17-,18-,19-/m1/s1
InChIKeyGTGSJIJGJRZKHA-LQPPOFRZSA-N
MW405.95 g/mol
LogP4.79
Rot. Bonds7

About 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 58184499) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID58184499
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCc1ccc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cn1
InChIInChI=1S/C21H24ClNO3S/c1-13-5-6-14(12-23-13)7-9-17-16(18(22)11-19(17)24)4-2-3-15-8-10-20(27-15)21(25)26/h5-10,12,16-19,24H,2-4,11H2,1H3,(H,25,26)/b9-7+/t16-,17-,18-,19-/m1/s1
InChIKeyGTGSJIJGJRZKHA-LQPPOFRZSA-N
XLogP4.79
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 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) is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is Cc1ccc(/C=C/[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cn1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GTGSJIJGJRZKHA-LQPPOFRZSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-13-5-6-14(12-23-13)7-9-17-16(18(22)11-19(17)24)4-2-3-15-8-10-20(27-15)21(25)26/h5-10,12,16-19,24H,2-4,11H2,1H3,(H,25,26)/b9-7+/t16-,17-,18-,19-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 405.95 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58184499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).