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

C23H31FO5S — CID 59734640

IUPAC7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccc(F)cc3s2)[C@H](O)C[C@@H]1O
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)/t16-,17-,18?,19+,20-/m1/s1
InChIKeySJOMUDYNXLVITH-GECPZMRISA-N
MW438.56 g/mol
LogP4.64
Rot. Bonds11

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

7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 59734640) has the molecular formula C23H31FO5S and a molecular weight of 438.56 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID59734640
Molecular FormulaC23H31FO5S
Molecular Weight438.56 g/mol
Exact Mass438.19
IUPAC Name7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccc(F)cc3s2)[C@H](O)C[C@@H]1O
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)/t16-,17-,18?,19+,20-/m1/s1
InChIKeySJOMUDYNXLVITH-GECPZMRISA-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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Related Compounds

methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10096272
7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
CID 10434119
(Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10479215
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 44365977
ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate
CID 162403564
7-[2-[3-(6-Fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132777
AR-102
CID 46220519
8-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]octan-2-one
CID 57647673
8-[(1R,2R,3R,5S)-2-[3-(4-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]octan-2-one
CID 57647706
(Z)-7-[(1R,2R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-fluoro-3-oxocyclopentyl]hept-5-enoic acid
CID 57857005
(Z)-7-[(1R,5R)-5-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2,2-difluoro-4-oxocyclopentyl]hept-5-enoic acid
CID 57857031
(Z)-7-[(1R,2R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3,3-difluoro-5-oxocyclopentyl]hept-5-enoic acid
CID 57857036

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 59734640) is 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc3ccc(F)cc3s2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is SJOMUDYNXLVITH-GECPZMRISA-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)/t16-,17-,18?,19+,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-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-[(1R,2R,3R,5S)-2-[3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 59734640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).