(2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H23NO5S — CID 68629751

IUPAC(2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(-c2c[nH]c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)s1
InChIInChI=1S/C20H23NO5S/c1-2-11-4-6-16(27-11)13-8-21-14-5-3-10(7-12(13)14)20-19(25)18(24)17(23)15(9-22)26-20/h3-8,15,17-25H,2,9H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyHVEOSNOAXHAPJM-PKOFMYQESA-N
MW389.47 g/mol
LogP1.97
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68629751) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68629751
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(-c2c[nH]c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)s1
InChIInChI=1S/C20H23NO5S/c1-2-11-4-6-16(27-11)13-8-21-14-5-3-10(7-12(13)14)20-19(25)18(24)17(23)15(9-22)26-20/h3-8,15,17-25H,2,9H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyHVEOSNOAXHAPJM-PKOFMYQESA-N
XLogP1.97
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-6-[3-(1,3-thiazol-2-yl)-1H-indol-6-yl]oxane-3,4,5-triol
CID 90657770
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68629751) is (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(-c2c[nH]c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HVEOSNOAXHAPJM-PKOFMYQESA-N. The full InChI is InChI=1S/C20H23NO5S/c1-2-11-4-6-16(27-11)13-8-21-14-5-3-10(7-12(13)14)20-19(25)18(24)17(23)15(9-22)26-20/h3-8,15,17-25H,2,9H2,1H3/t15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 389.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(5-ethylthiophen-2-yl)-1H-indol-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68629751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).