[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

C20H20Cl3NO4S — CID 89420431

IUPAC[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C\c3cc(Cl)nc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H20Cl3NO4S/c21-15-10-16(25)14(6-4-11-8-17(22)24-18(23)9-11)13(15)3-1-2-12-5-7-19(29-12)28-20(26)27/h4-9,13-16,25H,1-3,10H2,(H,26,27)/b6-4-/t13-,14-,15-,16-/m1/s1
InChIKeyOSPJYKJPDNFEBF-ASAKMOIOSA-N
MW476.81 g/mol
LogP6.15
Rot. Bonds7

About [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 89420431) has the molecular formula C20H20Cl3NO4S and a molecular weight of 476.81 g/mol. Its IUPAC name is [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
PubChem CID89420431
Molecular FormulaC20H20Cl3NO4S
Molecular Weight476.81 g/mol
Exact Mass475.02
IUPAC Name[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C\c3cc(Cl)nc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H20Cl3NO4S/c21-15-10-16(25)14(6-4-11-8-17(22)24-18(23)9-11)13(15)3-1-2-12-5-7-19(29-12)28-20(26)27/h4-9,13-16,25H,1-3,10H2,(H,26,27)/b6-4-/t13-,14-,15-,16-/m1/s1
InChIKeyOSPJYKJPDNFEBF-ASAKMOIOSA-N
XLogP6.15
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (CID 89420431) is [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-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-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C\c3cc(Cl)nc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is OSPJYKJPDNFEBF-ASAKMOIOSA-N. The full InChI is InChI=1S/C20H20Cl3NO4S/c21-15-10-16(25)14(6-4-11-8-17(22)24-18(23)9-11)13(15)3-1-2-12-5-7-19(29-12)28-20(26)27/h4-9,13-16,25H,1-3,10H2,(H,26,27)/b6-4-/t13-,14-,15-,16-/m1/s1.
What are the key properties of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 476.81 g/mol, XLogP of 6.15, 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-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 89420431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).