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

C20H21Cl2NO4S — CID 89420484

IUPAC[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C/c3cncc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H21Cl2NO4S/c21-13-8-12(10-23-11-13)4-6-16-15(17(22)9-18(16)24)3-1-2-14-5-7-19(28-14)27-20(25)26/h4-8,10-11,15-18,24H,1-3,9H2,(H,25,26)/b6-4+/t15-,16-,17-,18-/m1/s1
InChIKeyCJTKPMLCCXHACH-OLMDXKKMSA-N
MW442.36 g/mol
LogP5.49
Rot. Bonds7

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

[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 89420484) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
PubChem CID89420484
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C/c3cncc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H21Cl2NO4S/c21-13-8-12(10-23-11-13)4-6-16-15(17(22)9-18(16)24)3-1-2-14-5-7-19(28-14)27-20(25)26/h4-8,10-11,15-18,24H,1-3,9H2,(H,25,26)/b6-4+/t15-,16-,17-,18-/m1/s1
InChIKeyCJTKPMLCCXHACH-OLMDXKKMSA-N
XLogP5.49
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.49
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-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]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-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (CID 89420484) is [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C/c3cncc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is CJTKPMLCCXHACH-OLMDXKKMSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c21-13-8-12(10-23-11-13)4-6-16-15(17(22)9-18(16)24)3-1-2-14-5-7-19(28-14)27-20(25)26/h4-8,10-11,15-18,24H,1-3,9H2,(H,25,26)/b6-4+/t15-,16-,17-,18-/m1/s1.
What are the key properties of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 442.36 g/mol, XLogP of 5.49, 7 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-2-[(E)-2-(5-chloro-3-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 89420484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).