methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C23H28O5S3 — CID 10162884

IUPACmethyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)Cc1csc2ccccc12
InChIInChI=1S/C23H28O5S3/c1-28-22(27)14-29-9-4-10-30-23-18(19(25)12-20(23)26)8-7-16(24)11-15-13-31-21-6-3-2-5-17(15)21/h2-3,5-8,13,16,18-19,23-25H,4,9-12,14H2,1H3/b8-7+/t16?,18-,19+,23+/m0/s1
InChIKeyZCSSLPLFOVPJIR-NIZLJWPFSA-N
MW480.67 g/mol
LogP3.71
Rot. Bonds11

About methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 10162884) has the molecular formula C23H28O5S3 and a molecular weight of 480.67 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID10162884
Molecular FormulaC23H28O5S3
Molecular Weight480.67 g/mol
Exact Mass480.11
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)Cc1csc2ccccc12
InChIInChI=1S/C23H28O5S3/c1-28-22(27)14-29-9-4-10-30-23-18(19(25)12-20(23)26)8-7-16(24)11-15-13-31-21-6-3-2-5-17(15)21/h2-3,5-8,13,16,18-19,23-25H,4,9-12,14H2,1H3/b8-7+/t16?,18-,19+,23+/m0/s1
InChIKeyZCSSLPLFOVPJIR-NIZLJWPFSA-N
XLogP3.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 66861034
methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 91557000
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10238167
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-(4-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54348327
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10410111
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 66861686
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54494265
2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54065437
methyl 2-[3-[(1R,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 67018636
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 10162884) is methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)Cc1csc2ccccc12.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is ZCSSLPLFOVPJIR-NIZLJWPFSA-N. The full InChI is InChI=1S/C23H28O5S3/c1-28-22(27)14-29-9-4-10-30-23-18(19(25)12-20(23)26)8-7-16(24)11-15-13-31-21-6-3-2-5-17(15)21/h2-3,5-8,13,16,18-19,23-25H,4,9-12,14H2,1H3/b8-7+/t16?,18-,19+,23+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 480.67 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 10162884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).