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

C19H23ClO5S — CID 54597681

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C19H23ClO5S/c1-2-10-3-5-11(6-4-10)7-12-8-14(26-19(12)20)18-17(24)16(23)15(22)13(9-21)25-18/h3-6,8,13,15-18,21-24H,2,7,9H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyYPQYOSUMCMYVPK-LHKMKVQPSA-N
MW398.91 g/mol
LogP2.07
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54597681) has the molecular formula C19H23ClO5S and a molecular weight of 398.91 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54597681
Molecular FormulaC19H23ClO5S
Molecular Weight398.91 g/mol
Exact Mass398.10
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C19H23ClO5S/c1-2-10-3-5-11(6-4-10)7-12-8-14(26-19(12)20)18-17(24)16(23)15(22)13(9-21)25-18/h3-6,8,13,15-18,21-24H,2,7,9H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyYPQYOSUMCMYVPK-LHKMKVQPSA-N
XLogP2.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)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,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54597681) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YPQYOSUMCMYVPK-LHKMKVQPSA-N. The full InChI is InChI=1S/C19H23ClO5S/c1-2-10-3-5-11(6-4-10)7-12-8-14(26-19(12)20)18-17(24)16(23)15(22)13(9-21)25-18/h3-6,8,13,15-18,21-24H,2,7,9H2,1H3/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.91 g/mol, XLogP of 2.07, 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-[5-chloro-4-[(4-ethylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54597681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).