(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H24ClNO5S — CID 58843436

IUPAC(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCNc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H24ClNO5S/c1-24-16-9-15(23)12(7-13-6-11-4-2-3-5-18(11)30-13)8-14(16)22-21(28)20(27)19(26)17(10-25)29-22/h2-6,8-9,17,19-22,24-28H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyWJQSFYGOOYESBV-VOFPXKNKSA-N
MW449.96 g/mol
LogP2.70
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843436) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843436
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCNc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H24ClNO5S/c1-24-16-9-15(23)12(7-13-6-11-4-2-3-5-18(11)30-13)8-14(16)22-21(28)20(27)19(26)17(10-25)29-22/h2-6,8-9,17,19-22,24-28H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyWJQSFYGOOYESBV-VOFPXKNKSA-N
XLogP2.70
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 161011440
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90394882
4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 58843594
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)
CID 161147129
(2S,3R,4R,5S,6R)-2-[3-[2-(1-benzothiophen-2-yl)ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843545
2-[3-[[5-(1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56657033
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045268
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol
CID 137498497

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843436) is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CNc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WJQSFYGOOYESBV-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H24ClNO5S/c1-24-16-9-15(23)12(7-13-6-11-4-2-3-5-18(11)30-13)8-14(16)22-21(28)20(27)19(26)17(10-25)29-22/h2-6,8-9,17,19-22,24-28H,7,10H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.96 g/mol, XLogP of 2.70, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).