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

C24H28O4S — CID 67000311

IUPAC7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C1CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1CC[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C24H28O4S/c1-16-14-21(26)19(9-4-2-3-5-11-24(27)28)18(16)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h2,4,6-8,10,15,18-20,25H,1,3,5,9,11-14H2,(H,27,28)/t18-,19+,20+/m0/s1
InChIKeyIJSFIYCPPSLCKA-XUVXKRRUSA-N
MW412.55 g/mol
LogP5.68
Rot. Bonds10

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

7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67000311) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID67000311
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C1CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1CC[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C24H28O4S/c1-16-14-21(26)19(9-4-2-3-5-11-24(27)28)18(16)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h2,4,6-8,10,15,18-20,25H,1,3,5,9,11-14H2,(H,27,28)/t18-,19+,20+/m0/s1
InChIKeyIJSFIYCPPSLCKA-XUVXKRRUSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-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

7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid
CID 67000860
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000347
(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,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid
CID 67000609
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid
CID 77165229
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid
CID 77165238
(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-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67000481
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,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid
CID 87538814
1-(1-benzothiophen-2-yl)hex-5-en-1-ol
CID 115804316
7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000062

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid (CID 67000311) is 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid is C=C1CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1CC[C@@H](O)c1cc2ccccc2s1.
What is the InChIKey of 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is IJSFIYCPPSLCKA-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H28O4S/c1-16-14-21(26)19(9-4-2-3-5-11-24(27)28)18(16)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h2,4,6-8,10,15,18-20,25H,1,3,5,9,11-14H2,(H,27,28)/t18-,19+,20+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 412.55 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67000311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).