7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C23H31FO5S — CID 21132777

IUPAC7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)C1CCC(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C23H31FO5S/c24-15-8-7-14-11-22(30-21(14)12-15)18(25)10-9-17-16(19(26)13-20(17)27)5-3-1-2-4-6-23(28)29/h7-8,11-12,16-20,25-27H,1-6,9-10,13H2,(H,28,29)
InChIKeySJOMUDYNXLVITH-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.64
Rot. Bonds11

About 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 21132777) has the molecular formula C23H31FO5S and a molecular weight of 438.56 g/mol. Its IUPAC name is 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID21132777
Molecular FormulaC23H31FO5S
Molecular Weight438.56 g/mol
Exact Mass438.19
IUPAC Name7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)C1CCC(O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C23H31FO5S/c24-15-8-7-14-11-22(30-21(14)12-15)18(25)10-9-17-16(19(26)13-20(17)27)5-3-1-2-4-6-23(28)29/h7-8,11-12,16-20,25-27H,1-6,9-10,13H2,(H,28,29)
InChIKeySJOMUDYNXLVITH-UHFFFAOYSA-N
XLogP4.64
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 21132777) is 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)CC(O)C1CCC(O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is SJOMUDYNXLVITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO5S/c24-15-8-7-14-11-22(30-21(14)12-15)18(25)10-9-17-16(19(26)13-20(17)27)5-3-1-2-4-6-23(28)29/h7-8,11-12,16-20,25-27H,1-6,9-10,13H2,(H,28,29).
What are the key properties of 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 438.56 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 21132777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).