(2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25BrO5S — CID 54597682

IUPAC(2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2C)cc1
InChIInChI=1S/C20H25BrO5S/c1-3-11-4-6-12(7-5-11)8-14-10(2)15(21)20(27-14)19-18(25)17(24)16(23)13(9-22)26-19/h4-7,13,16-19,22-25H,3,8-9H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1
InChIKeyYFVFERGZEHBXRN-LQDZTQBFSA-N
MW457.39 g/mol
LogP2.49
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54597682) has the molecular formula C20H25BrO5S and a molecular weight of 457.39 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54597682
Molecular FormulaC20H25BrO5S
Molecular Weight457.39 g/mol
Exact Mass456.06
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2C)cc1
InChIInChI=1S/C20H25BrO5S/c1-3-11-4-6-12(7-5-11)8-14-10(2)15(21)20(27-14)19-18(25)17(24)16(23)13(9-22)26-19/h4-7,13,16-19,22-25H,3,8-9H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1
InChIKeyYFVFERGZEHBXRN-LQDZTQBFSA-N
XLogP2.49
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597681
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-methylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56659854
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659941
(2R,3R,4S,5S,6R)-2-[5-[(4-tert-butylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670174
(2R,3R,4S,5S,6R)-2-(5-(4-ethylbenzyl)-3,4-dimethylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 56670175
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670267
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-5-(4-propylbenzyl)thiophen-2-yl)tetrahydro-2H-pyran-3,4,5-triol
CID 56673701
(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683665
(2R,3R,4S,5S,6R)-2-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56929386
2-[5-[(4-Fluorophenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76461153
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methyl-3-((5-phenylthiophen-2-yl)methyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 78358458
(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388182

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54597682) is (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YFVFERGZEHBXRN-LQDZTQBFSA-N. The full InChI is InChI=1S/C20H25BrO5S/c1-3-11-4-6-12(7-5-11)8-14-10(2)15(21)20(27-14)19-18(25)17(24)16(23)13(9-22)26-19/h4-7,13,16-19,22-25H,3,8-9H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 457.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54597682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).