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

C24H30O5S3 — CID 66861042

IUPAC2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESC[C@@](O)(/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)CCc1cc2ccccc2s1
InChIInChI=1S/C24H30O5S3/c1-24(29,9-7-17-13-16-5-2-3-6-21(16)32-17)10-8-18-19(25)14-20(26)23(18)31-12-4-11-30-15-22(27)28/h2-3,5-6,8,10,13,18-19,23,25,29H,4,7,9,11-12,14-15H2,1H3,(H,27,28)/b10-8+/t18-,19+,23+,24-/m0/s1
InChIKeyTZVABWGPMSZSAI-IKMZAFFISA-N
MW494.70 g/mol
LogP4.40
Rot. Bonds12

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

2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 66861042) has the molecular formula C24H30O5S3 and a molecular weight of 494.70 g/mol. Its IUPAC name is 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID66861042
Molecular FormulaC24H30O5S3
Molecular Weight494.70 g/mol
Exact Mass494.13
IUPAC Name2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESC[C@@](O)(/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)CCc1cc2ccccc2s1
InChIInChI=1S/C24H30O5S3/c1-24(29,9-7-17-13-16-5-2-3-6-21(16)32-17)10-8-18-19(25)14-20(26)23(18)31-12-4-11-30-15-22(27)28/h2-3,5-6,8,10,13,18-19,23,25,29H,4,7,9,11-12,14-15H2,1H3,(H,27,28)/b10-8+/t18-,19+,23+,24-/m0/s1
InChIKeyTZVABWGPMSZSAI-IKMZAFFISA-N
XLogP4.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 66861042) is 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is C[C@@](O)(/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)CCc1cc2ccccc2s1.
What is the InChIKey of 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is TZVABWGPMSZSAI-IKMZAFFISA-N. The full InChI is InChI=1S/C24H30O5S3/c1-24(29,9-7-17-13-16-5-2-3-6-21(16)32-17)10-8-18-19(25)14-20(26)23(18)31-12-4-11-30-15-22(27)28/h2-3,5-6,8,10,13,18-19,23,25,29H,4,7,9,11-12,14-15H2,1H3,(H,27,28)/b10-8+/t18-,19+,23+,24-/m0/s1.
What are the key properties of 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 494.70 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 66861042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).