ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate

C25H33FO5S — CID 142014903

IUPACethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(O)CC(=O)C1CCC(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C25H33FO5S/c1-2-31-25(30)8-6-4-3-5-7-18-19(22(29)15-21(18)28)11-12-20(27)24-13-16-9-10-17(26)14-23(16)32-24/h9-10,13-14,18-21,27-28H,2-8,11-12,15H2,1H3
InChIKeyCWOUGSONSSNGOO-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.32
Rot. Bonds12

About ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate

ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate (PubChem CID 142014903) has the molecular formula C25H33FO5S and a molecular weight of 464.60 g/mol. Its IUPAC name is ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate
PubChem CID142014903
Molecular FormulaC25H33FO5S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Nameethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(O)CC(=O)C1CCC(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C25H33FO5S/c1-2-31-25(30)8-6-4-3-5-7-18-19(22(29)15-21(18)28)11-12-20(27)24-13-16-9-10-17(26)14-23(16)32-24/h9-10,13-14,18-21,27-28H,2-8,11-12,15H2,1H3
InChIKeyCWOUGSONSSNGOO-UHFFFAOYSA-N
XLogP5.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate (CID 142014903) is ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate is CCOC(=O)CCCCCCC1C(O)CC(=O)C1CCC(O)c1cc2ccc(F)cc2s1.
What is the InChIKey of ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate?
The InChIKey is CWOUGSONSSNGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO5S/c1-2-31-25(30)8-6-4-3-5-7-18-19(22(29)15-21(18)28)11-12-20(27)24-13-16-9-10-17(26)14-23(16)32-24/h9-10,13-14,18-21,27-28H,2-8,11-12,15H2,1H3.
What are the key properties of ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate?
ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate has a molecular weight of 464.60 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]heptanoate is sourced from PubChem (CID 142014903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).