3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one

C17H20O7S2 — CID 21045297

IUPAC3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one
SMILESO=C(CCc1ccsc1)c1sccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H20O7S2/c18-7-12-13(20)14(21)15(22)17(24-12)23-11-4-6-26-16(11)10(19)2-1-9-3-5-25-8-9/h3-6,8,12-15,17-18,20-22H,1-2,7H2
InChIKeyLIDRQDFNEHQCKK-UHFFFAOYSA-N
MW400.47 g/mol
LogP0.80
Rot. Bonds7

About 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one

3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one (PubChem CID 21045297) has the molecular formula C17H20O7S2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one
PubChem CID21045297
Molecular FormulaC17H20O7S2
Molecular Weight400.47 g/mol
Exact Mass400.07
IUPAC Name3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one
SMILESO=C(CCc1ccsc1)c1sccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H20O7S2/c18-7-12-13(20)14(21)15(22)17(24-12)23-11-4-6-26-16(11)10(19)2-1-9-3-5-25-8-9/h3-6,8,12-15,17-18,20-22H,1-2,7H2
InChIKeyLIDRQDFNEHQCKK-UHFFFAOYSA-N
XLogP0.80
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one
CID 10716489
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 10813318
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 157364076
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
1-(3-methylthiophen-2-yl)-3-thiophen-3-ylpropan-1-one
CID 114972087
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one?
The IUPAC name of 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one (CID 21045297) is 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one?
The canonical SMILES for 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one is O=C(CCc1ccsc1)c1sccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one?
The InChIKey is LIDRQDFNEHQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7S2/c18-7-12-13(20)14(21)15(22)17(24-12)23-11-4-6-26-16(11)10(19)2-1-9-3-5-25-8-9/h3-6,8,12-15,17-18,20-22H,1-2,7H2.
What are the key properties of 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one?
3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one has a molecular weight of 400.47 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one is sourced from PubChem (CID 21045297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).