(Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid

C26H29ClO4S — CID 11698536

About (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid (PubChem CID 11698536) has the molecular formula C26H29ClO4S and a molecular weight of 473.03 g/mol. Its IUPAC name is (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid
• PubChem CID: 11698536
• Molecular Formula: C26H29ClO4S
• Molecular Weight: 473.03 g/mol
• Exact Mass: 472.15
• IUPAC Name: (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@H]1C(=O)C=CC[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C26H29ClO4S/c27-26-21-10-5-6-12-23(21)32-24(26)17-16-19(28)15-14-18-8-7-11-22(29)20(18)9-3-1-2-4-13-25(30)31/h1,3,5-7,10-12,14-15,18-20,28H,2,4,8-9,13,16-17H2,(H,30,31)/b3-1-,15-14+/t18-,19?,20-/m1/s1
• InChIKey: NFVFTBFIHFMHHV-WOMWZYENSA-N
• XLogP: 6.37
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.03
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid (CID 11698536) is (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C=CC[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl.

What is the InChIKey of (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid?

The InChIKey is NFVFTBFIHFMHHV-WOMWZYENSA-N. The full InChI is InChI=1S/C26H29ClO4S/c27-26-21-10-5-6-12-23(21)32-24(26)17-16-19(28)15-14-18-8-7-11-22(29)20(18)9-3-1-2-4-13-25(30)31/h1,3,5-7,10-12,14-15,18-20,28H,2,4,8-9,13,16-17H2,(H,30,31)/b3-1-,15-14+/t18-,19?,20-/m1/s1.

What are the key properties of (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid?

(Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid has a molecular weight of 473.03 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 11698536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).