2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C23H28O4S3 — CID 67018693

About 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 67018693) has the molecular formula C23H28O4S3 and a molecular weight of 464.67 g/mol. Its IUPAC name is 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
• PubChem CID: 67018693
• Molecular Formula: C23H28O4S3
• Molecular Weight: 464.67 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
• SMILES: O=C(O)CSCCCS[C@H]1C(=O)CC[C@H]1C=C[C@@H](O)CCc1cc2ccccc2s1
• InChI: InChI=1S/C23H28O4S3/c24-18(9-10-19-14-17-4-1-2-5-21(17)30-19)8-6-16-7-11-20(25)23(16)29-13-3-12-28-15-22(26)27/h1-2,4-6,8,14,16,18,23-24H,3,7,9-13,15H2,(H,26,27)/t16-,18-,23-/m1/s1
• InChIKey: UTZZXFGMUNYLMU-JTUHZDRVSA-N
• XLogP: 5.04
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The IUPAC name of 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 67018693) is 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

What is the SMILES notation for 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The canonical SMILES for 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCS[C@H]1C(=O)CC[C@H]1C=C[C@@H](O)CCc1cc2ccccc2s1.

What is the InChIKey of 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The InChIKey is UTZZXFGMUNYLMU-JTUHZDRVSA-N. The full InChI is InChI=1S/C23H28O4S3/c24-18(9-10-19-14-17-4-1-2-5-21(17)30-19)8-6-16-7-11-20(25)23(16)29-13-3-12-28-15-22(26)27/h1-2,4-6,8,14,16,18,23-24H,3,7,9-13,15H2,(H,26,27)/t16-,18-,23-/m1/s1.

What are the key properties of 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 464.67 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,2S)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 67018693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).