(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol

C22H22ClFO5S — CID 162647060

IUPAC(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O[C@@H]1CO
InChIInChI=1S/C22H22ClFO5S/c1-22(24)18(10-25)29-20(19(27)21(22)28)14-8-12(15(23)9-16(14)26)7-13-6-11-4-2-3-5-17(11)30-13/h2-6,8-9,18-21,25-28H,7,10H2,1H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyFWCUAIKEJANOBE-CDJZJNNCSA-N
MW452.93 g/mol
LogP3.73
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 162647060) has the molecular formula C22H22ClFO5S and a molecular weight of 452.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID162647060
Molecular FormulaC22H22ClFO5S
Molecular Weight452.93 g/mol
Exact Mass452.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O[C@@H]1CO
InChIInChI=1S/C22H22ClFO5S/c1-22(24)18(10-25)29-20(19(27)21(22)28)14-8-12(15(23)9-16(14)26)7-13-6-11-4-2-3-5-17(11)30-13/h2-6,8-9,18-21,25-28H,7,10H2,1H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyFWCUAIKEJANOBE-CDJZJNNCSA-N
XLogP3.73
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10093626
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10341852
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10431214
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843397
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843469
CID 146249897
CID 146249897
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 162647818
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 162655886
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110554
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110650
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10365768
(2R,3S,4S,4aS,9bS)-8-(1-benzothiophen-2-ylmethyl)-7-chloro-2-(hydroxymethyl)-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-3,4-diol
CID 145962099

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 162647060) is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol is C[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is FWCUAIKEJANOBE-CDJZJNNCSA-N. The full InChI is InChI=1S/C22H22ClFO5S/c1-22(24)18(10-25)29-20(19(27)21(22)28)14-8-12(15(23)9-16(14)26)7-13-6-11-4-2-3-5-17(11)30-13/h2-6,8-9,18-21,25-28H,7,10H2,1H3/t18-,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-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 452.93 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 162647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).