[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

C23H28ClNO4S — CID 89420537

IUPAC[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESCCCc1cc(/C=C/[C@@H]2[C@@H](CCCc3ccc(OC(=O)O)s3)[C@H](Cl)C[C@H]2O)ccn1
InChIInChI=1S/C23H28ClNO4S/c1-2-4-16-13-15(11-12-25-16)7-9-19-18(20(24)14-21(19)26)6-3-5-17-8-10-22(30-17)29-23(27)28/h7-13,18-21,26H,2-6,14H2,1H3,(H,27,28)/b9-7+/t18-,19-,20-,21-/m1/s1
InChIKeyQBUIXLFFHDODMO-ZLTFGEGPSA-N
MW450.00 g/mol
LogP5.79
Rot. Bonds9

About [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 89420537) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
PubChem CID89420537
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Name[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESCCCc1cc(/C=C/[C@@H]2[C@@H](CCCc3ccc(OC(=O)O)s3)[C@H](Cl)C[C@H]2O)ccn1
InChIInChI=1S/C23H28ClNO4S/c1-2-4-16-13-15(11-12-25-16)7-9-19-18(20(24)14-21(19)26)6-3-5-17-8-10-22(30-17)29-23(27)28/h7-13,18-21,26H,2-6,14H2,1H3,(H,27,28)/b9-7+/t18-,19-,20-,21-/m1/s1
InChIKeyQBUIXLFFHDODMO-ZLTFGEGPSA-N
XLogP5.79
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (CID 89420537) is [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is CCCc1cc(/C=C/[C@@H]2[C@@H](CCCc3ccc(OC(=O)O)s3)[C@H](Cl)C[C@H]2O)ccn1.
What is the InChIKey of [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is QBUIXLFFHDODMO-ZLTFGEGPSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-2-4-16-13-15(11-12-25-16)7-9-19-18(20(24)14-21(19)26)6-3-5-17-8-10-22(30-17)29-23(27)28/h7-13,18-21,26H,2-6,14H2,1H3,(H,27,28)/b9-7+/t18-,19-,20-,21-/m1/s1.
What are the key properties of [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 450.00 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 89420537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).