5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C22H24O3S — CID 126685133

IUPAC5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H]1CC(O)[C@H](C#Cc2ccccc2)C1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H24O3S/c1-15-14-20(23)19(12-10-16-6-3-2-4-7-16)18(15)9-5-8-17-11-13-21(26-17)22(24)25/h2-4,6-7,11,13,15,18-20,23H,5,8-9,14H2,1H3,(H,24,25)/t15-,18?,19-,20?/m1/s1
InChIKeyMANRBILSNQIJGE-GDBSJFFISA-N
MW368.50 g/mol
LogP4.45
Rot. Bonds5

About 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 126685133) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID126685133
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H]1CC(O)[C@H](C#Cc2ccccc2)C1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H24O3S/c1-15-14-20(23)19(12-10-16-6-3-2-4-7-16)18(15)9-5-8-17-11-13-21(26-17)22(24)25/h2-4,6-7,11,13,15,18-20,23H,5,8-9,14H2,1H3,(H,24,25)/t15-,18?,19-,20?/m1/s1
InChIKeyMANRBILSNQIJGE-GDBSJFFISA-N
XLogP4.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 126685133) is 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is C[C@@H]1CC(O)[C@H](C#Cc2ccccc2)C1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is MANRBILSNQIJGE-GDBSJFFISA-N. The full InChI is InChI=1S/C22H24O3S/c1-15-14-20(23)19(12-10-16-6-3-2-4-7-16)18(15)9-5-8-17-11-13-21(26-17)22(24)25/h2-4,6-7,11,13,15,18-20,23H,5,8-9,14H2,1H3,(H,24,25)/t15-,18?,19-,20?/m1/s1.
What are the key properties of 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 368.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S,5R)-3-hydroxy-5-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 126685133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).