5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C23H25ClO3S — CID 58184485

IUPAC5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCc1cccc(C#C[C@H]2C(O)C[C@@H](Cl)C2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C23H25ClO3S/c1-2-15-5-3-6-16(13-15)9-11-19-18(20(24)14-21(19)25)8-4-7-17-10-12-22(28-17)23(26)27/h3,5-6,10,12-13,18-21,25H,2,4,7-8,14H2,1H3,(H,26,27)/t18?,19-,20-,21?/m1/s1
InChIKeyZSRDESZSQMSFML-JWFWCLOMSA-N
MW416.97 g/mol
LogP4.99
Rot. Bonds6

About 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 58184485) has the molecular formula C23H25ClO3S and a molecular weight of 416.97 g/mol. Its IUPAC name is 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID58184485
Molecular FormulaC23H25ClO3S
Molecular Weight416.97 g/mol
Exact Mass416.12
IUPAC Name5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCc1cccc(C#C[C@H]2C(O)C[C@@H](Cl)C2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C23H25ClO3S/c1-2-15-5-3-6-16(13-15)9-11-19-18(20(24)14-21(19)25)8-4-7-17-10-12-22(28-17)23(26)27/h3,5-6,10,12-13,18-21,25H,2,4,7-8,14H2,1H3,(H,26,27)/t18?,19-,20-,21?/m1/s1
InChIKeyZSRDESZSQMSFML-JWFWCLOMSA-N
XLogP4.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 58184485) is 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is CCc1cccc(C#C[C@H]2C(O)C[C@@H](Cl)C2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is ZSRDESZSQMSFML-JWFWCLOMSA-N. The full InChI is InChI=1S/C23H25ClO3S/c1-2-15-5-3-6-16(13-15)9-11-19-18(20(24)14-21(19)25)8-4-7-17-10-12-22(28-17)23(26)27/h3,5-6,10,12-13,18-21,25H,2,4,7-8,14H2,1H3,(H,26,27)/t18?,19-,20-,21?/m1/s1.
What are the key properties of 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 416.97 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S,5R)-5-chloro-2-[2-(3-ethylphenyl)ethynyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58184485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).