(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol

C24H24BrFO4S — CID 90388182

IUPAC(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(Br)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H24BrFO4S/c1-13-8-20(25)19(24-23(29)21(28)11-17(12-27)30-24)10-15(13)9-18-6-7-22(31-18)14-2-4-16(26)5-3-14/h2-8,10,17,21,23-24,27-29H,9,11-12H2,1H3/t17-,21-,23+,24-/m0/s1
InChIKeySCBIYZMBIJYPSO-DNRQBCDUSA-N
MW507.42 g/mol
LogP4.76
Rot. Bonds5

About (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 90388182) has the molecular formula C24H24BrFO4S and a molecular weight of 507.42 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID90388182
Molecular FormulaC24H24BrFO4S
Molecular Weight507.42 g/mol
Exact Mass506.06
IUPAC Name(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(Br)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H24BrFO4S/c1-13-8-20(25)19(24-23(29)21(28)11-17(12-27)30-24)10-15(13)9-18-6-7-22(31-18)14-2-4-16(26)5-3-14/h2-8,10,17,21,23-24,27-29H,9,11-12H2,1H3/t17-,21-,23+,24-/m0/s1
InChIKeySCBIYZMBIJYPSO-DNRQBCDUSA-N
XLogP4.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (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) is (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol is Cc1cc(Br)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is SCBIYZMBIJYPSO-DNRQBCDUSA-N. The full InChI is InChI=1S/C24H24BrFO4S/c1-13-8-20(25)19(24-23(29)21(28)11-17(12-27)30-24)10-15(13)9-18-6-7-22(31-18)14-2-4-16(26)5-3-14/h2-8,10,17,21,23-24,27-29H,9,11-12H2,1H3/t17-,21-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 507.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[2-bromo-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 90388182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).