(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

C20H25ClO5S2 — CID 143656082

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCOCc1cc(Cl)c(Cc2ccc(C)s2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H25ClO5S2/c1-10-3-4-13(27-10)5-11-6-14(12(9-26-2)7-15(11)21)20-19(25)18(24)17(23)16(8-22)28-20/h3-4,6-7,16-20,22-25H,5,8-9H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyZVTVEQJTHWIGTK-OBKDMQGPSA-N
MW445.00 g/mol
LogP2.68
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 143656082) has the molecular formula C20H25ClO5S2 and a molecular weight of 445.00 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID143656082
Molecular FormulaC20H25ClO5S2
Molecular Weight445.00 g/mol
Exact Mass444.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCOCc1cc(Cl)c(Cc2ccc(C)s2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H25ClO5S2/c1-10-3-4-13(27-10)5-11-6-14(12(9-26-2)7-15(11)21)20-19(25)18(24)17(23)16(8-22)28-20/h3-4,6-7,16-20,22-25H,5,8-9H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyZVTVEQJTHWIGTK-OBKDMQGPSA-N
XLogP2.68
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 143656082) is (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is COCc1cc(Cl)c(Cc2ccc(C)s2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is ZVTVEQJTHWIGTK-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H25ClO5S2/c1-10-3-4-13(27-10)5-11-6-14(12(9-26-2)7-15(11)21)20-19(25)18(24)17(23)16(8-22)28-20/h3-4,6-7,16-20,22-25H,5,8-9H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 445.00 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 143656082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).