7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid

C24H28O4S — CID 67000860

About 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67000860) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 67000860
• Molecular Formula: C24H28O4S
• Molecular Weight: 412.55 g/mol
• Exact Mass: 412.17
• IUPAC Name: 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid
• SMILES: C=C1CC(=O)[C@H](CCC(O)c2cc3ccccc3s2)[C@H]1CC=CCCCC(=O)O
• InChI: InChI=1S/C24H28O4S/c1-16-14-21(26)19(18(16)9-4-2-3-5-11-24(27)28)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h2,4,6-8,10,15,18-20,25H,1,3,5,9,11-14H2,(H,27,28)/t18-,19+,20?/m0/s1
• InChIKey: KEKBQFVJZWOCMA-ABZYKWASSA-N
• XLogP: 5.68
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.55
LogP ≤ 5	5.68
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-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid (CID 67000860) is 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid.

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

The canonical SMILES for 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid is C=C1CC(=O)[C@H](CCC(O)c2cc3ccccc3s2)[C@H]1CC=CCCCC(=O)O.

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

The InChIKey is KEKBQFVJZWOCMA-ABZYKWASSA-N. The full InChI is InChI=1S/C24H28O4S/c1-16-14-21(26)19(18(16)9-4-2-3-5-11-24(27)28)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h2,4,6-8,10,15,18-20,25H,1,3,5,9,11-14H2,(H,27,28)/t18-,19+,20?/m0/s1.

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

7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 412.55 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67000860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).