(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H21ClO5S — CID 71110554

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4sccc4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21ClO5S/c22-15-3-2-13(21-20(26)19(25)18(24)16(10-23)27-21)9-14(15)8-11-1-4-17-12(7-11)5-6-28-17/h1-7,9,16,18-21,23-26H,8,10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyRUBQCTPCKXPMDO-RQXATKFSSA-N
MW420.91 g/mol
LogP2.66
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110554) has the molecular formula C21H21ClO5S and a molecular weight of 420.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110554
Molecular FormulaC21H21ClO5S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4sccc4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21ClO5S/c22-15-3-2-13(21-20(26)19(25)18(24)16(10-23)27-21)9-14(15)8-11-1-4-17-12(7-11)5-6-28-17/h1-7,9,16,18-21,23-26H,8,10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyRUBQCTPCKXPMDO-RQXATKFSSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110554) is (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4sccc4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RUBQCTPCKXPMDO-RQXATKFSSA-N. The full InChI is InChI=1S/C21H21ClO5S/c22-15-3-2-13(21-20(26)19(25)18(24)16(10-23)27-21)9-14(15)8-11-1-4-17-12(7-11)5-6-28-17/h1-7,9,16,18-21,23-26H,8,10H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 420.91 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-5-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).