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

C22H22O4S — CID 58184491

IUPACmethyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C22H22O4S/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/h2-4,6-7,11,13,17-18,20,24H,5,8-9,14H2,1H3/t17-,18-,20-/m1/s1
InChIKeyFBRBWGYMMLUORU-QWFCFKBJSA-N
MW382.48 g/mol
LogP3.48
Rot. Bonds5

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

methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184491) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184491
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Namemethyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C22H22O4S/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/h2-4,6-7,11,13,17-18,20,24H,5,8-9,14H2,1H3/t17-,18-,20-/m1/s1
InChIKeyFBRBWGYMMLUORU-QWFCFKBJSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184491) is methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@H]2C(=O)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is FBRBWGYMMLUORU-QWFCFKBJSA-N. The full InChI is InChI=1S/C22H22O4S/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/h2-4,6-7,11,13,17-18,20,24H,5,8-9,14H2,1H3/t17-,18-,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).