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

C19H20O5S2 — CID 58843543

IUPAC(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc4sccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O5S2/c20-8-13-16(21)17(22)18(23)19(24-13)15-7-11(9-26-15)5-10-1-2-14-12(6-10)3-4-25-14/h1-4,6-7,9,13,16-23H,5,8H2/t13-,16-,17+,18-,19+/m1/s1
InChIKeyXAIHBVQCYPUZFY-SFKBXODTSA-N
MW392.50 g/mol
LogP2.07
Rot. Bonds4

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

(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843543) has the molecular formula C19H20O5S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843543
Molecular FormulaC19H20O5S2
Molecular Weight392.50 g/mol
Exact Mass392.08
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc4sccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O5S2/c20-8-13-16(21)17(22)18(23)19(24-13)15-7-11(9-26-15)5-10-1-2-14-12(6-10)3-4-25-14/h1-4,6-7,9,13,16-23H,5,8H2/t13-,16-,17+,18-,19+/m1/s1
InChIKeyXAIHBVQCYPUZFY-SFKBXODTSA-N
XLogP2.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(3R,5S,6R)-2-[5-(1-benzothiophen-6-ylmethyl)-2,3-dihydrothiophen-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057745
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
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
(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149372509
4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 58843594
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 154638816

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843543) is (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc4sccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XAIHBVQCYPUZFY-SFKBXODTSA-N. The full InChI is InChI=1S/C19H20O5S2/c20-8-13-16(21)17(22)18(23)19(24-13)15-7-11(9-26-15)5-10-1-2-14-12(6-10)3-4-25-14/h1-4,6-7,9,13,16-23H,5,8H2/t13-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 392.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-(1-benzothiophen-5-ylmethyl)thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).