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

C25H29ClO4S — CID 66876853

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

7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 66876853) has the molecular formula C25H29ClO4S and a molecular weight of 461.02 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 66876853
• Molecular Formula: C25H29ClO4S
• Molecular Weight: 461.02 g/mol
• Exact Mass: 460.15
• IUPAC Name: 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CC[C@H]1C(=O)CC[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C25H29ClO4S/c26-25-20-8-5-6-9-22(20)31-23(25)16-14-18(27)13-11-17-12-15-21(28)19(17)7-3-1-2-4-10-24(29)30/h1,3,5-6,8-9,11,13,17-19,27H,2,4,7,10,12,14-16H2,(H,29,30)/t17-,18?,19+/m0/s1
• InChIKey: VGFUIMKDELZYKH-LJJQOFDWSA-N
• XLogP: 6.20
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.02
LogP ≤ 5	6.20
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 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 66876853) is 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

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

The canonical SMILES for 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(=O)CC[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl.

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

The InChIKey is VGFUIMKDELZYKH-LJJQOFDWSA-N. The full InChI is InChI=1S/C25H29ClO4S/c26-25-20-8-5-6-9-22(20)31-23(25)16-14-18(27)13-11-17-12-15-21(28)19(17)7-3-1-2-4-10-24(29)30/h1,3,5-6,8-9,11,13,17-19,27H,2,4,7,10,12,14-16H2,(H,29,30)/t17-,18?,19+/m0/s1.

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

7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 461.02 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66876853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).