(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol

C26H25FO4S — CID 143173212

IUPAC(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4cc(F)ccc4s3)cc3ccccc23)O[C@@H]1CO
InChIInChI=1S/C26H25FO4S/c1-14-22(13-28)31-26(25(30)24(14)29)21-10-15(8-16-4-2-3-5-20(16)21)9-19-12-17-11-18(27)6-7-23(17)32-19/h2-8,10-12,14,22,24-26,28-30H,9,13H2,1H3/t14-,22-,24+,25-,26+/m1/s1
InChIKeyKANBXBQGRDAKGY-REONXXALSA-N
MW452.55 g/mol
LogP4.57
Rot. Bonds4

About (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol

(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 143173212) has the molecular formula C26H25FO4S and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID143173212
Molecular FormulaC26H25FO4S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4cc(F)ccc4s3)cc3ccccc23)O[C@@H]1CO
InChIInChI=1S/C26H25FO4S/c1-14-22(13-28)31-26(25(30)24(14)29)21-10-15(8-16-4-2-3-5-20(16)21)9-19-12-17-11-18(27)6-7-23(17)32-19/h2-8,10-12,14,22,24-26,28-30H,9,13H2,1H3/t14-,22-,24+,25-,26+/m1/s1
InChIKeyKANBXBQGRDAKGY-REONXXALSA-N
XLogP4.57
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 143173212) is (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol is C[C@H]1[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4cc(F)ccc4s3)cc3ccccc23)O[C@@H]1CO.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is KANBXBQGRDAKGY-REONXXALSA-N. The full InChI is InChI=1S/C26H25FO4S/c1-14-22(13-28)31-26(25(30)24(14)29)21-10-15(8-16-4-2-3-5-20(16)21)9-19-12-17-11-18(27)6-7-23(17)32-19/h2-8,10-12,14,22,24-26,28-30H,9,13H2,1H3/t14-,22-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 452.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 143173212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).