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

C24H30O4S3 — CID 67018636

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

methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 67018636) has the molecular formula C24H30O4S3 and a molecular weight of 478.70 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• PubChem CID: 67018636
• Molecular Formula: C24H30O4S3
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.13
• IUPAC Name: methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• SMILES: COC(=O)CSCCCS[C@H]1C(=O)CC[C@@H]1C=C[C@@H](O)CCc1cc2ccccc2s1
• InChI: InChI=1S/C24H30O4S3/c1-28-23(27)16-29-13-4-14-30-24-17(8-12-21(24)26)7-9-19(25)10-11-20-15-18-5-2-3-6-22(18)31-20/h2-3,5-7,9,15,17,19,24-25H,4,8,10-14,16H2,1H3/t17-,19+,24+/m0/s1
• InChIKey: IALJCGVTOBBLGA-RGZWJVDOSA-N
• XLogP: 5.13
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 67018636) is methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

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

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

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

The InChIKey is IALJCGVTOBBLGA-RGZWJVDOSA-N. The full InChI is InChI=1S/C24H30O4S3/c1-28-23(27)16-29-13-4-14-30-24-17(8-12-21(24)26)7-9-19(25)10-11-20-15-18-5-2-3-6-22(18)31-20/h2-3,5-7,9,15,17,19,24-25H,4,8,10-14,16H2,1H3/t17-,19+,24+/m0/s1.

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

methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 478.70 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 67018636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).