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

C23H25FO2S — CID 58184519

IUPACmethyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@H]2F)s1
InChIInChI=1S/C23H25FO2S/c1-16-15-21(24)20(19(16)13-11-17-7-4-3-5-8-17)10-6-9-18-12-14-22(27-18)23(25)26-2/h3-5,7-8,12,14,16,19-21H,6,9-10,15H2,1-2H3/t16-,19+,20-,21-/m1/s1
InChIKeySVIHCAJJDWWSGQ-UMSONDCASA-N
MW384.52 g/mol
LogP5.52
Rot. Bonds5

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

methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184519) has the molecular formula C23H25FO2S and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184519
Molecular FormulaC23H25FO2S
Molecular Weight384.52 g/mol
Exact Mass384.16
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@H]2F)s1
InChIInChI=1S/C23H25FO2S/c1-16-15-21(24)20(19(16)13-11-17-7-4-3-5-8-17)10-6-9-18-12-14-22(27-18)23(25)26-2/h3-5,7-8,12,14,16,19-21H,6,9-10,15H2,1-2H3/t16-,19+,20-,21-/m1/s1
InChIKeySVIHCAJJDWWSGQ-UMSONDCASA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
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 methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184519) is methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@H]2F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is SVIHCAJJDWWSGQ-UMSONDCASA-N. The full InChI is InChI=1S/C23H25FO2S/c1-16-15-21(24)20(19(16)13-11-17-7-4-3-5-8-17)10-6-9-18-12-14-22(27-18)23(25)26-2/h3-5,7-8,12,14,16,19-21H,6,9-10,15H2,1-2H3/t16-,19+,20-,21-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-3-methyl-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).