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

C23H24O3S — CID 58184450

IUPACmethyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@H]2C(=O)C[C@@H](C)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C23H24O3S/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/h3-5,7-8,12,14,16,19-20H,6,9-10,15H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyYESWXHRADXVRCE-LSTHTHJFSA-N
MW380.51 g/mol
LogP4.75
Rot. Bonds5

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

methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184450) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184450
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Namemethyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@H]2C(=O)C[C@@H](C)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C23H24O3S/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/h3-5,7-8,12,14,16,19-20H,6,9-10,15H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyYESWXHRADXVRCE-LSTHTHJFSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 5-(tert-butyl)-3-[(phenylthio)methyl]thiophene-2-carboxylate
CID 2739078
5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
CID 59465581
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
6-Hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70696556
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238
Methyl 5-phenylthiophene-2-carboxylate
CID 2741515
Methyl 4-phenylthiophene-2-carboxylate
CID 2760021
Methyl 5-[4-(2-fluorophenyl)phenyl]-4-methylthiophene-2-carboxylate
CID 2741197
Methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate
CID 42632137
Potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate
CID 44576921
Potassium 5-(6,6-dimethylhepta-2,4-diynoyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate
CID 44576923

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184450) is methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@H]2C(=O)C[C@@H](C)[C@@H]2C#Cc2ccccc2)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is YESWXHRADXVRCE-LSTHTHJFSA-N. The full InChI is InChI=1S/C23H24O3S/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/h3-5,7-8,12,14,16,19-20H,6,9-10,15H2,1-2H3/t16-,19+,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R)-3-methyl-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).