(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol

C21H21ClO5S — CID 90394882

IUPAC(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@@H]1C[C@H](O)[C@@H](O)C(c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O1
InChIInChI=1S/C21H21ClO5S/c22-16-9-17(24)15(21-20(26)18(25)8-13(10-23)27-21)7-12(16)6-14-5-11-3-1-2-4-19(11)28-14/h1-5,7,9,13,18,20-21,23-26H,6,8,10H2/t13-,18-,20+,21?/m0/s1
InChIKeyRDPNYDBVFNBQDL-BHFBDYHOSA-N
MW420.91 g/mol
LogP3.40
Rot. Bonds4

About (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol

(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 90394882) has the molecular formula C21H21ClO5S and a molecular weight of 420.91 g/mol. Its IUPAC name is (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID90394882
Molecular FormulaC21H21ClO5S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@@H]1C[C@H](O)[C@@H](O)C(c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O1
InChIInChI=1S/C21H21ClO5S/c22-16-9-17(24)15(21-20(26)18(25)8-13(10-23)27-21)7-12(16)6-14-5-11-3-1-2-4-19(11)28-14/h1-5,7,9,13,18,20-21,23-26H,6,8,10H2/t13-,18-,20+,21?/m0/s1
InChIKeyRDPNYDBVFNBQDL-BHFBDYHOSA-N
XLogP3.40
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol 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 (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 90394882) is (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol is OC[C@@H]1C[C@H](O)[C@@H](O)C(c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O1.
What is the InChIKey of (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is RDPNYDBVFNBQDL-BHFBDYHOSA-N. The full InChI is InChI=1S/C21H21ClO5S/c22-16-9-17(24)15(21-20(26)18(25)8-13(10-23)27-21)7-12(16)6-14-5-11-3-1-2-4-19(11)28-14/h1-5,7,9,13,18,20-21,23-26H,6,8,10H2/t13-,18-,20+,21?/m0/s1.
What are the key properties of (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol?
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 420.91 g/mol, XLogP of 3.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 90394882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).