(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C24H26O3S — CID 71011303

IUPAC(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](/C=C/Cc2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C24H26O3S/c1-17-15-22(25)21(20(17)11-4-2-3-5-14-24(26)27)12-8-10-19-16-18-9-6-7-13-23(18)28-19/h2,4,6-9,12-13,15-16,20-21H,3,5,10-11,14H2,1H3,(H,26,27)/b4-2-,12-8+/t20-,21+/m0/s1
InChIKeyWPICUVCHMAMWFG-CSIGARINSA-N
MW394.54 g/mol
LogP5.96
Rot. Bonds9

About (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 71011303) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID71011303
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](/C=C/Cc2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C24H26O3S/c1-17-15-22(25)21(20(17)11-4-2-3-5-14-24(26)27)12-8-10-19-16-18-9-6-7-13-23(18)28-19/h2,4,6-9,12-13,15-16,20-21H,3,5,10-11,14H2,1H3,(H,26,27)/b4-2-,12-8+/t20-,21+/m0/s1
InChIKeyWPICUVCHMAMWFG-CSIGARINSA-N
XLogP5.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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-[(5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enamide
CID 66764244
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-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000903
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,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000347
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid
CID 77165238
7-[(1R,2R)-2-[(3R)-3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000548
(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-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 66999962
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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 71011303) is (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CC1=CC(=O)[C@H](/C=C/Cc2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is WPICUVCHMAMWFG-CSIGARINSA-N. The full InChI is InChI=1S/C24H26O3S/c1-17-15-22(25)21(20(17)11-4-2-3-5-14-24(26)27)12-8-10-19-16-18-9-6-7-13-23(18)28-19/h2,4,6-9,12-13,15-16,20-21H,3,5,10-11,14H2,1H3,(H,26,27)/b4-2-,12-8+/t20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 394.54 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 71011303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).