5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C19H19ClO3S2 — CID 68726658

IUPAC5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3cccs3)[C@H](O)C[C@@H]2Cl)s1
InChIInChI=1S/C19H19ClO3S2/c20-16-11-17(21)15(8-6-12-4-2-10-24-12)14(16)5-1-3-13-7-9-18(25-13)19(22)23/h2,4,7,9-10,14-17,21H,1,3,5,11H2,(H,22,23)/t14-,15-,16+,17-/m1/s1
InChIKeyPVDNYUSNELXNOS-WCXIOVBPSA-N
MW394.95 g/mol
LogP4.49
Rot. Bonds5

About 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 68726658) has the molecular formula C19H19ClO3S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID68726658
Molecular FormulaC19H19ClO3S2
Molecular Weight394.95 g/mol
Exact Mass394.05
IUPAC Name5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3cccs3)[C@H](O)C[C@@H]2Cl)s1
InChIInChI=1S/C19H19ClO3S2/c20-16-11-17(21)15(8-6-12-4-2-10-24-12)14(16)5-1-3-13-7-9-18(25-13)19(22)23/h2,4,7,9-10,14-17,21H,1,3,5,11H2,(H,22,23)/t14-,15-,16+,17-/m1/s1
InChIKeyPVDNYUSNELXNOS-WCXIOVBPSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 68726658) is 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3cccs3)[C@H](O)C[C@@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is PVDNYUSNELXNOS-WCXIOVBPSA-N. The full InChI is InChI=1S/C19H19ClO3S2/c20-16-11-17(21)15(8-6-12-4-2-10-24-12)14(16)5-1-3-13-7-9-18(25-13)19(22)23/h2,4,7,9-10,14-17,21H,1,3,5,11H2,(H,22,23)/t14-,15-,16+,17-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 394.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(2-thiophen-2-ylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68726658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).