(Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid

C25H29ClO5S — CID 15981089

About (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 15981089) has the molecular formula C25H29ClO5S and a molecular weight of 477.02 g/mol. Its IUPAC name is (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 15981089
• Molecular Formula: C25H29ClO5S
• Molecular Weight: 477.02 g/mol
• Exact Mass: 476.14
• IUPAC Name: (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@@H]1C(=O)C(O)C[C@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C25H29ClO5S/c26-24-19-8-5-6-9-21(19)32-22(24)14-13-17(27)12-11-16-15-20(28)25(31)18(16)7-3-1-2-4-10-23(29)30/h1,3,5-6,8-9,11-12,16-18,20,27-28H,2,4,7,10,13-15H2,(H,29,30)/b3-1-,12-11+/t16-,17?,18+,20?/m1/s1
• InChIKey: PABGCWFYQCPSHO-MIDIRKCASA-N
• XLogP: 5.17
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.02
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid (CID 15981089) is (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1C(=O)C(O)C[C@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl.

What is the InChIKey of (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is PABGCWFYQCPSHO-MIDIRKCASA-N. The full InChI is InChI=1S/C25H29ClO5S/c26-24-19-8-5-6-9-21(19)32-22(24)14-13-17(27)12-11-16-15-20(28)25(31)18(16)7-3-1-2-4-10-23(29)30/h1,3,5-6,8-9,11-12,16-18,20,27-28H,2,4,7,10,13-15H2,(H,29,30)/b3-1-,12-11+/t16-,17?,18+,20?/m1/s1.

What are the key properties of (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid?

(Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 477.02 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 15981089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).