2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride

C34H49ClN2O9S3 — CID 160880860

IUPAC2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride
SMILESCS(=O)(=O)OCCOCCc1ccc2sccc2c1.Cl.O[C@@H]1CN(CCCOCCc2ccc3sccc3c2)C[C@@H]1O.O[C@@H]1CNC[C@@H]1O
InChIInChI=1S/C17H23NO3S.C13H16O4S2.C4H9NO2.ClH/c19-15-11-18(12-16(15)20)6-1-7-21-8-4-13-2-3-17-14(10-13)5-9-22-17;1-19(14,15)17-8-7-16-6-4-11-2-3-13-12(10-11)5-9-18-13;6-3-1-5-2-4(3)7;/h2-3,5,9-10,15-16,19-20H,1,4,6-8,11-12H2;2-3,5,9-10H,4,6-8H2,1H3;3-7H,1-2H2;1H/t15-,16+;;3-,4+;
InChIKeyURSCDZBFHNOJRO-UQSLAABFSA-N
MW761.43 g/mol
LogP3.06
Rot. Bonds14

About 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride

2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride (PubChem CID 160880860) has the molecular formula C34H49ClN2O9S3 and a molecular weight of 761.43 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride
PubChem CID160880860
Molecular FormulaC34H49ClN2O9S3
Molecular Weight761.43 g/mol
Exact Mass760.23
IUPAC Name2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride
SMILESCS(=O)(=O)OCCOCCc1ccc2sccc2c1.Cl.O[C@@H]1CN(CCCOCCc2ccc3sccc3c2)C[C@@H]1O.O[C@@H]1CNC[C@@H]1O
InChIInChI=1S/C17H23NO3S.C13H16O4S2.C4H9NO2.ClH/c19-15-11-18(12-16(15)20)6-1-7-21-8-4-13-2-3-17-14(10-13)5-9-22-17;1-19(14,15)17-8-7-16-6-4-11-2-3-13-12(10-11)5-9-18-13;6-3-1-5-2-4(3)7;/h2-3,5,9-10,15-16,19-20H,1,4,6-8,11-12H2;2-3,5,9-10H,4,6-8H2,1H3;3-7H,1-2H2;1H/t15-,16+;;3-,4+;
InChIKeyURSCDZBFHNOJRO-UQSLAABFSA-N
XLogP3.06
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.43
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride (CID 160880860) is 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride is CS(=O)(=O)OCCOCCc1ccc2sccc2c1.Cl.O[C@@H]1CN(CCCOCCc2ccc3sccc3c2)C[C@@H]1O.O[C@@H]1CNC[C@@H]1O.
What is the InChIKey of 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is URSCDZBFHNOJRO-UQSLAABFSA-N. The full InChI is InChI=1S/C17H23NO3S.C13H16O4S2.C4H9NO2.ClH/c19-15-11-18(12-16(15)20)6-1-7-21-8-4-13-2-3-17-14(10-13)5-9-22-17;1-19(14,15)17-8-7-16-6-4-11-2-3-13-12(10-11)5-9-18-13;6-3-1-5-2-4(3)7;/h2-3,5,9-10,15-16,19-20H,1,4,6-8,11-12H2;2-3,5,9-10H,4,6-8H2,1H3;3-7H,1-2H2;1H/t15-,16+;;3-,4+;.
What are the key properties of 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride?
2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 761.43 g/mol, XLogP of 3.06, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 160880860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).