(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H22O5S2 — CID 71057745

IUPAC(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(C2C=C(Cc3ccc4ccsc4c3)SC2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C19H22O5S2/c20-8-14-16(21)17(22)18(23)19(24-14)12-7-13(26-9-12)5-10-1-2-11-3-4-25-15(11)6-10/h1-4,6-7,12,14,16-23H,5,8-9H2/t12?,14-,16-,17?,18-,19?/m1/s1
InChIKeyJEURXYCUJQDKQL-ZBUXJKOQSA-N
MW394.51 g/mol
LogP1.53
Rot. Bonds4

About (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71057745) has the molecular formula C19H22O5S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71057745
Molecular FormulaC19H22O5S2
Molecular Weight394.51 g/mol
Exact Mass394.09
IUPAC Name(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(C2C=C(Cc3ccc4ccsc4c3)SC2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C19H22O5S2/c20-8-14-16(21)17(22)18(23)19(24-14)12-7-13(26-9-12)5-10-1-2-11-3-4-25-15(11)6-10/h1-4,6-7,12,14,16-23H,5,8-9H2/t12?,14-,16-,17?,18-,19?/m1/s1
InChIKeyJEURXYCUJQDKQL-ZBUXJKOQSA-N
XLogP1.53
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843543
(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057553
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843593
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
6-(naphthalen-2-ylmethyl)-1-benzothiophene
CID 123722451
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 154638806
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70810686
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
3-(1-benzothiophen-5-yl)-1-[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyphenyl]propan-1-one
CID 18666457
5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-3,6,7-triol
CID 74394391
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71057745) is (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(C2C=C(Cc3ccc4ccsc4c3)SC2)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JEURXYCUJQDKQL-ZBUXJKOQSA-N. The full InChI is InChI=1S/C19H22O5S2/c20-8-14-16(21)17(22)18(23)19(24-14)12-7-13(26-9-12)5-10-1-2-11-3-4-25-15(11)6-10/h1-4,6-7,12,14,16-23H,5,8-9H2/t12?,14-,16-,17?,18-,19?/m1/s1.
What are the key properties of (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 394.51 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71057745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).