[5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

C20H20ClNO4S — CID 89420442

IUPAC[5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](C#Cc3cccnc3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H20ClNO4S/c21-17-11-18(23)16(8-6-13-3-2-10-22-12-13)15(17)5-1-4-14-7-9-19(27-14)26-20(24)25/h2-3,7,9-10,12,15-18,23H,1,4-5,11H2,(H,24,25)/t15-,16-,17-,18-/m1/s1
InChIKeyPMUQCRMDFAVWAU-BRSBDYLESA-N
MW405.90 g/mol
LogP4.18
Rot. Bonds5

About [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

[5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 89420442) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
PubChem CID89420442
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name[5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](C#Cc3cccnc3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H20ClNO4S/c21-17-11-18(23)16(8-6-13-3-2-10-22-12-13)15(17)5-1-4-14-7-9-19(27-14)26-20(24)25/h2-3,7,9-10,12,15-18,23H,1,4-5,11H2,(H,24,25)/t15-,16-,17-,18-/m1/s1
InChIKeyPMUQCRMDFAVWAU-BRSBDYLESA-N
XLogP4.18
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (CID 89420442) is [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1ccc(CCC[C@@H]2[C@@H](C#Cc3cccnc3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is PMUQCRMDFAVWAU-BRSBDYLESA-N. The full InChI is InChI=1S/C20H20ClNO4S/c21-17-11-18(23)16(8-6-13-3-2-10-22-12-13)15(17)5-1-4-14-7-9-19(27-14)26-20(24)25/h2-3,7,9-10,12,15-18,23H,1,4-5,11H2,(H,24,25)/t15-,16-,17-,18-/m1/s1.
What are the key properties of [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
[5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 405.90 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(2-pyridin-3-ylethynyl)cyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 89420442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).