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

C22H21ClF2O5S — CID 162647818

IUPAC(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O
InChIInChI=1S/C22H21ClF2O5S/c1-29-16-9-15(23)12(7-13-6-11-4-2-3-5-17(11)31-13)8-14(16)20-19(27)21(28)22(24,25)18(10-26)30-20/h2-6,8-9,18-21,26-28H,7,10H2,1H3/t18-,19+,20+,21-/m1/s1
InChIKeySDJRROXRYCTJJZ-IVAOSVALSA-N
MW470.92 g/mol
LogP3.94
Rot. Bonds5

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

(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 162647818) has the molecular formula C22H21ClF2O5S and a molecular weight of 470.92 g/mol. Its IUPAC name is (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-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-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID162647818
Molecular FormulaC22H21ClF2O5S
Molecular Weight470.92 g/mol
Exact Mass470.08
IUPAC Name(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O
InChIInChI=1S/C22H21ClF2O5S/c1-29-16-9-15(23)12(7-13-6-11-4-2-3-5-17(11)31-13)8-14(16)20-19(27)21(28)22(24,25)18(10-26)30-20/h2-6,8-9,18-21,26-28H,7,10H2,1H3/t18-,19+,20+,21-/m1/s1
InChIKeySDJRROXRYCTJJZ-IVAOSVALSA-N
XLogP3.94
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-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-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 162647818) is (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol is COc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is SDJRROXRYCTJJZ-IVAOSVALSA-N. The full InChI is InChI=1S/C22H21ClF2O5S/c1-29-16-9-15(23)12(7-13-6-11-4-2-3-5-17(11)31-13)8-14(16)20-19(27)21(28)22(24,25)18(10-26)30-20/h2-6,8-9,18-21,26-28H,7,10H2,1H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 470.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 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-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 162647818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).