4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

C26H26O4S — CID 118517453

IUPAC4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2ccc3ccsc3c2)cc1
InChIInChI=1S/C26H26O4S/c27-22(15-18-3-5-20-13-14-31-25(20)16-18)10-8-19-9-12-24(28)23(19)11-4-17-1-6-21(7-2-17)26(29)30/h1-3,5-8,10,13-14,16,19,22-23,27H,4,9,11-12,15H2,(H,29,30)/b10-8+/t19-,22?,23+/m0/s1
InChIKeyVJHDOMGAUGDZBU-JWZNCFRCSA-N
MW434.56 g/mol
LogP5.29
Rot. Bonds8

About 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118517453) has the molecular formula C26H26O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118517453
Molecular FormulaC26H26O4S
Molecular Weight434.56 g/mol
Exact Mass434.16
IUPAC Name4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2ccc3ccsc3c2)cc1
InChIInChI=1S/C26H26O4S/c27-22(15-18-3-5-20-13-14-31-25(20)16-18)10-8-19-9-12-24(28)23(19)11-4-17-1-6-21(7-2-17)26(29)30/h1-3,5-8,10,13-14,16,19,22-23,27H,4,9,11-12,15H2,(H,29,30)/b10-8+/t19-,22?,23+/m0/s1
InChIKeyVJHDOMGAUGDZBU-JWZNCFRCSA-N
XLogP5.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118517453) is 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2ccc3ccsc3c2)cc1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is VJHDOMGAUGDZBU-JWZNCFRCSA-N. The full InChI is InChI=1S/C26H26O4S/c27-22(15-18-3-5-20-13-14-31-25(20)16-18)10-8-19-9-12-24(28)23(19)11-4-17-1-6-21(7-2-17)26(29)30/h1-3,5-8,10,13-14,16,19,22-23,27H,4,9,11-12,15H2,(H,29,30)/b10-8+/t19-,22?,23+/m0/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 434.56 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-[(E)-4-(1-benzothiophen-6-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118517453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).