7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C23H28O5S — CID 67000347

IUPAC7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(O)c1cc2ccccc2s1
InChIInChI=1S/C23H28O5S/c24-18(22-13-15-7-5-6-9-21(15)29-22)12-11-17-16(19(25)14-20(17)26)8-3-1-2-4-10-23(27)28/h1,3,5-7,9,13,16-18,20,24,26H,2,4,8,10-12,14H2,(H,27,28)/t16-,17-,18?,20-/m1/s1
InChIKeyIJPVAAORJYOJPD-VPZFWCOMSA-N
MW416.54 g/mol
LogP4.48
Rot. Bonds10

About 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67000347) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID67000347
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(O)c1cc2ccccc2s1
InChIInChI=1S/C23H28O5S/c24-18(22-13-15-7-5-6-9-21(15)29-22)12-11-17-16(19(25)14-20(17)26)8-3-1-2-4-10-23(27)28/h1,3,5-7,9,13,16-18,20,24,26H,2,4,8,10-12,14H2,(H,27,28)/t16-,17-,18?,20-/m1/s1
InChIKeyIJPVAAORJYOJPD-VPZFWCOMSA-N
XLogP4.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,3S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-oxocyclopentyl]hept-5-enoic acid
CID 67000507
7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid
CID 67000860
7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 67000311
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid
CID 67000609
(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 95065586
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71481158
(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70591020
7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 159222651
(Z)-7-[(1R,3R)-2-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70806259
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid
CID 77165229
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid
CID 67000883

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 67000347) is 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(O)c1cc2ccccc2s1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is IJPVAAORJYOJPD-VPZFWCOMSA-N. The full InChI is InChI=1S/C23H28O5S/c24-18(22-13-15-7-5-6-9-21(15)29-22)12-11-17-16(19(25)14-20(17)26)8-3-1-2-4-10-23(27)28/h1,3,5-7,9,13,16-18,20,24,26H,2,4,8,10-12,14H2,(H,27,28)/t16-,17-,18?,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 416.54 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67000347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).