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

C21H19ClF2O5S — CID 162655886

IUPAC(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F
InChIInChI=1S/C21H19ClF2O5S/c22-14-8-15(26)13(19-18(27)20(28)21(23,24)17(9-25)29-19)7-11(14)6-12-5-10-3-1-2-4-16(10)30-12/h1-5,7-8,17-20,25-28H,6,9H2/t17-,18+,19+,20-/m1/s1
InChIKeyURGFAONHCWSEQV-FUMNGEBKSA-N
MW456.89 g/mol
LogP3.64
Rot. Bonds4

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

(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 162655886) has the molecular formula C21H19ClF2O5S and a molecular weight of 456.89 g/mol. Its IUPAC name is (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID162655886
Molecular FormulaC21H19ClF2O5S
Molecular Weight456.89 g/mol
Exact Mass456.06
IUPAC Name(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F
InChIInChI=1S/C21H19ClF2O5S/c22-14-8-15(26)13(19-18(27)20(28)21(23,24)17(9-25)29-19)7-11(14)6-12-5-10-3-1-2-4-16(10)30-12/h1-5,7-8,17-20,25-28H,6,9H2/t17-,18+,19+,20-/m1/s1
InChIKeyURGFAONHCWSEQV-FUMNGEBKSA-N
XLogP3.64
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-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-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,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5-fluoro-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 162647060
(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,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
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10070743

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (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) is (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F.
What is the InChIKey of (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is URGFAONHCWSEQV-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H19ClF2O5S/c22-14-8-15(26)13(19-18(27)20(28)21(23,24)17(9-25)29-19)7-11(14)6-12-5-10-3-1-2-4-16(10)30-12/h1-5,7-8,17-20,25-28H,6,9H2/t17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 456.89 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 162655886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).