(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C21H20ClFO4S — CID 23725182

IUPAC(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@H]1F
InChIInChI=1S/C21H20ClFO4S/c22-15-6-5-12(21-20(26)19(25)18(23)16(10-24)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,24-26H,9-10H2/t16-,18+,19+,20-,21+/m1/s1
InChIKeyDCMIGJKWGAGXPD-RQSWOZRGSA-N
MW422.91 g/mol
LogP3.64
Rot. Bonds4

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

(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 23725182) has the molecular formula C21H20ClFO4S and a molecular weight of 422.91 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID23725182
Molecular FormulaC21H20ClFO4S
Molecular Weight422.91 g/mol
Exact Mass422.08
IUPAC Name(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@H]1F
InChIInChI=1S/C21H20ClFO4S/c22-15-6-5-12(21-20(26)19(25)18(23)16(10-24)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,24-26H,9-10H2/t16-,18+,19+,20-,21+/m1/s1
InChIKeyDCMIGJKWGAGXPD-RQSWOZRGSA-N
XLogP3.64
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
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-[4-chloro-3-[(5-chloro-2-pyridinyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178527
(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol
CID 156738118
[(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate
CID 71130873
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 155176645
[(2R,3S,4R,5R,6S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2S)-pyrrolidine-2-carboxylate
CID 131698388

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 23725182) is (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@H]1F.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is DCMIGJKWGAGXPD-RQSWOZRGSA-N. The full InChI is InChI=1S/C21H20ClFO4S/c22-15-6-5-12(21-20(26)19(25)18(23)16(10-24)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,24-26H,9-10H2/t16-,18+,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 422.91 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 23725182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).