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

C21H21FO4S — CID 174020793

IUPAC(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1OC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(O)C[C@@H]1O
InChIInChI=1S/C21H21FO4S/c22-16-6-5-13(21-18(25)10-17(24)19(11-23)26-21)7-14(16)9-15-8-12-3-1-2-4-20(12)27-15/h1-8,17-19,21,23-25H,9-11H2/t17-,18?,19?,21?/m0/s1
InChIKeyQEAPOIXHPFXIIV-GGQJKKPXSA-N
MW388.46 g/mol
LogP3.18
Rot. Bonds4

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

(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 174020793) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID174020793
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1OC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(O)C[C@@H]1O
InChIInChI=1S/C21H21FO4S/c22-16-6-5-13(21-18(25)10-17(24)19(11-23)26-21)7-14(16)9-15-8-12-3-1-2-4-20(12)27-15/h1-8,17-19,21,23-25H,9-11H2/t17-,18?,19?,21?/m0/s1
InChIKeyQEAPOIXHPFXIIV-GGQJKKPXSA-N
XLogP3.18
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 118457936
(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
CID 118973870
[(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
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxan-3-ol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxan-4-ol;6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,5-diol;6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-2-methyloxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-3-ol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-ol;6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-2-methyloxan-3-ol
CID 159246037
(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
CID 118973868
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162641755
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane;[6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methanol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methyloxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methyloxane-3,5-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 158757965
2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol
CID 156738118

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 174020793) is (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1OC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(O)C[C@@H]1O.
What is the InChIKey of (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is QEAPOIXHPFXIIV-GGQJKKPXSA-N. The full InChI is InChI=1S/C21H21FO4S/c22-16-6-5-13(21-18(25)10-17(24)19(11-23)26-21)7-14(16)9-15-8-12-3-1-2-4-20(12)27-15/h1-8,17-19,21,23-25H,9-11H2/t17-,18?,19?,21?/m0/s1.
What are the key properties of (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol?
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 388.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 174020793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).