[(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

C26H28FNO6S — CID 131698388

IUPAC[(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
SMILESO=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@@H]1CO)[C@@H]1CCCN1
InChIInChI=1S/C26H28FNO6S/c27-18-8-7-15(10-16(18)12-17-11-14-4-1-2-6-21(14)35-17)24-22(30)23(31)25(20(13-29)33-24)34-26(32)19-5-3-9-28-19/h1-2,4,6-8,10-11,19-20,22-25,28-31H,3,5,9,12-13H2/t19-,20+,22+,23+,24-,25+/m0/s1
InChIKeyFSQKGVCVJJIQFB-OKQFDTRBSA-N
MW501.58 g/mol
LogP2.45
Rot. Bonds6

About [(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

[(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 (PubChem CID 131698388) has the molecular formula C26H28FNO6S and a molecular weight of 501.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131698388
Molecular FormulaC26H28FNO6S
Molecular Weight501.58 g/mol
Exact Mass501.16
IUPAC Name[(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
SMILESO=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@@H]1CO)[C@@H]1CCCN1
InChIInChI=1S/C26H28FNO6S/c27-18-8-7-15(10-16(18)12-17-11-14-4-1-2-6-21(14)35-17)24-22(30)23(31)25(20(13-29)33-24)34-26(32)19-5-3-9-28-19/h1-2,4,6-8,10-11,19-20,22-25,28-31H,3,5,9,12-13H2/t19-,20+,22+,23+,24-,25+/m0/s1
InChIKeyFSQKGVCVJJIQFB-OKQFDTRBSA-N
XLogP2.45
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
(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
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 46182242
[(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 71130874
(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
CID 118973868
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
CID 159118578
2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid
CID 172873845
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4,5-triol;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;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 159351916
3-[5-[[2-fluoro-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzonitrile
CID 67086059

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@@H]1CO)[C@@H]1CCCN1.
What is the InChIKey of [(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?
The InChIKey is FSQKGVCVJJIQFB-OKQFDTRBSA-N. The full InChI is InChI=1S/C26H28FNO6S/c27-18-8-7-15(10-16(18)12-17-11-14-4-1-2-6-21(14)35-17)24-22(30)23(31)25(20(13-29)33-24)34-26(32)19-5-3-9-28-19/h1-2,4,6-8,10-11,19-20,22-25,28-31H,3,5,9,12-13H2/t19-,20+,22+,23+,24-,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 501.58 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131698388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).