methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate

C22H23FO3S — CID 58184511

IUPACmethyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C22H23FO3S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h2-4,6-7,11,13,17-20,24H,5,8-9,14H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyDLPWVCNUZLJASR-UAFMIMERSA-N
MW386.49 g/mol
LogP4.24
Rot. Bonds5

About methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184511) has the molecular formula C22H23FO3S and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184511
Molecular FormulaC22H23FO3S
Molecular Weight386.49 g/mol
Exact Mass386.14
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2F)s1
InChIInChI=1S/C22H23FO3S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h2-4,6-7,11,13,17-20,24H,5,8-9,14H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyDLPWVCNUZLJASR-UAFMIMERSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184511) is methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@H]2F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is DLPWVCNUZLJASR-UAFMIMERSA-N. The full InChI is InChI=1S/C22H23FO3S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h2-4,6-7,11,13,17-20,24H,5,8-9,14H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).