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

C23H23NO3S — CID 71286580

IUPACmethyl 5-[3-[(1S,2S,3R,5R)-5-cyano-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]2C#N)s1
InChIInChI=1S/C23H23NO3S/c1-27-23(26)22-13-11-18(28-22)8-5-9-19-17(15-24)14-21(25)20(19)12-10-16-6-3-2-4-7-16/h2-4,6-7,11,13,17,19-21,25H,5,8-9,14H2,1H3/t17-,19-,20+,21+/m0/s1
InChIKeySBQHRBHYNKWXBB-MJUUVYJYSA-N
MW393.51 g/mol
LogP4.05
Rot. Bonds5

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

methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 71286580) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID71286580
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Namemethyl 5-[3-[(1S,2S,3R,5R)-5-cyano-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]2C#N)s1
InChIInChI=1S/C23H23NO3S/c1-27-23(26)22-13-11-18(28-22)8-5-9-19-17(15-24)14-21(25)20(19)12-10-16-6-3-2-4-7-16/h2-4,6-7,11,13,17,19-21,25H,5,8-9,14H2,1H3/t17-,19-,20+,21+/m0/s1
InChIKeySBQHRBHYNKWXBB-MJUUVYJYSA-N
XLogP4.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 71286580) is methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-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]2C#N)s1.
What is the InChIKey of methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is SBQHRBHYNKWXBB-MJUUVYJYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-27-23(26)22-13-11-18(28-22)8-5-9-19-17(15-24)14-21(25)20(19)12-10-16-6-3-2-4-7-16/h2-4,6-7,11,13,17,19-21,25H,5,8-9,14H2,1H3/t17-,19-,20+,21+/m0/s1.
What are the key properties of methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 71286580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).