2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H20O6S2 — CID 21045268

IUPAC2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccsc2Cc2cc3ccccc3s2)C(O)C(O)C1O
InChIInChI=1S/C19H20O6S2/c20-9-13-16(21)17(22)18(23)19(25-13)24-12-5-6-26-15(12)8-11-7-10-3-1-2-4-14(10)27-11/h1-7,13,16-23H,8-9H2
InChIKeyYSNOUJMJKQYHRH-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.73
Rot. Bonds5

About 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 21045268) has the molecular formula C19H20O6S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID21045268
Molecular FormulaC19H20O6S2
Molecular Weight408.50 g/mol
Exact Mass408.07
IUPAC Name2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccsc2Cc2cc3ccccc3s2)C(O)C(O)C1O
InChIInChI=1S/C19H20O6S2/c20-9-13-16(21)17(22)18(23)19(25-13)24-12-5-6-26-15(12)8-11-7-10-3-1-2-4-14(10)27-11/h1-7,13,16-23H,8-9H2
InChIKeyYSNOUJMJKQYHRH-UHFFFAOYSA-N
XLogP1.73
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxy-5-methyloxane-3,4-diol
CID 56843246
2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
6-(hydroxymethyl)-5-methoxy-2-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,4-diol
CID 71053335
2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44546307
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 21045268) is 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2ccsc2Cc2cc3ccccc3s2)C(O)C(O)C1O.
What is the InChIKey of 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YSNOUJMJKQYHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S2/c20-9-13-16(21)17(22)18(23)19(25-13)24-12-5-6-26-15(12)8-11-7-10-3-1-2-4-14(10)27-11/h1-7,13,16-23H,8-9H2.
What are the key properties of 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 408.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 21045268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).