(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol

C23H27FO4S — CID 70884236

IUPAC(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cccc3c2SC([C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)C3)cc1
InChIInChI=1S/C23H27FO4S/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-16-11-18(29-23(15)16)22-21(27)20(26)19(25)17(12-24)28-22/h3-9,17-22,25-27H,2,10-12H2,1H3/t17-,18?,19-,20+,21-,22+/m1/s1
InChIKeyFBXHQEITRVUVAH-GLEIMRJVSA-N
MW418.53 g/mol
LogP2.68
Rot. Bonds5

About (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 70884236) has the molecular formula C23H27FO4S and a molecular weight of 418.53 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol
PubChem CID70884236
Molecular FormulaC23H27FO4S
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cccc3c2SC([C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)C3)cc1
InChIInChI=1S/C23H27FO4S/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-16-11-18(29-23(15)16)22-21(27)20(26)19(25)17(12-24)28-22/h3-9,17-22,25-27H,2,10-12H2,1H3/t17-,18?,19-,20+,21-,22+/m1/s1
InChIKeyFBXHQEITRVUVAH-GLEIMRJVSA-N
XLogP2.68
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol (CID 70884236) is (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cccc3c2SC([C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)C3)cc1.
What is the InChIKey of (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is FBXHQEITRVUVAH-GLEIMRJVSA-N. The full InChI is InChI=1S/C23H27FO4S/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-16-11-18(29-23(15)16)22-21(27)20(26)19(25)17(12-24)28-22/h3-9,17-22,25-27H,2,10-12H2,1H3/t17-,18?,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol has a molecular weight of 418.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70884236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).