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

C21H21ClO6S — CID 10365768

IUPAC(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21ClO6S/c22-14-8-15(24)13(21-20(27)19(26)18(25)16(9-23)28-21)7-11(14)6-12-5-10-3-1-2-4-17(10)29-12/h1-5,7-8,16,18-21,23-27H,6,9H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyNAMSMILFAIGVER-RQXATKFSSA-N
MW436.91 g/mol
LogP2.37
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10365768) has the molecular formula C21H21ClO6S and a molecular weight of 436.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10365768
Molecular FormulaC21H21ClO6S
Molecular Weight436.91 g/mol
Exact Mass436.07
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21ClO6S/c22-14-8-15(24)13(21-20(27)19(26)18(25)16(9-23)28-21)7-11(14)6-12-5-10-3-1-2-4-17(10)29-12/h1-5,7-8,16,18-21,23-27H,6,9H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyNAMSMILFAIGVER-RQXATKFSSA-N
XLogP2.37
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10365768) is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-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-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NAMSMILFAIGVER-RQXATKFSSA-N. The full InChI is InChI=1S/C21H21ClO6S/c22-14-8-15(24)13(21-20(27)19(26)18(25)16(9-23)28-21)7-11(14)6-12-5-10-3-1-2-4-17(10)29-12/h1-5,7-8,16,18-21,23-27H,6,9H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 436.91 g/mol, XLogP of 2.37, 4 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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10365768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).