2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol

C21H25FO4S2 — CID 142940076

IUPAC2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol
SMILESCO.COc1cc(F)c(Cc2cc3ccsc3s2)cc1C1CC(O)CC(C)O1
InChIInChI=1S/C20H21FO3S2.CH4O/c1-11-5-14(22)9-19(24-11)16-8-13(17(21)10-18(16)23-2)7-15-6-12-3-4-25-20(12)26-15;1-2/h3-4,6,8,10-11,14,19,22H,5,7,9H2,1-2H3;2H,1H3
InChIKeyREACYWYTWFGAKC-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.91
Rot. Bonds4

About 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol

2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol (PubChem CID 142940076) has the molecular formula C21H25FO4S2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol.

Molecular Properties

Compound Name2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol
PubChem CID142940076
Molecular FormulaC21H25FO4S2
Molecular Weight424.56 g/mol
Exact Mass424.12
IUPAC Name2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol
SMILESCO.COc1cc(F)c(Cc2cc3ccsc3s2)cc1C1CC(O)CC(C)O1
InChIInChI=1S/C20H21FO3S2.CH4O/c1-11-5-14(22)9-19(24-11)16-8-13(17(21)10-18(16)23-2)7-15-6-12-3-4-25-20(12)26-15;1-2/h3-4,6,8,10-11,14,19,22H,5,7,9H2,1-2H3;2H,1H3
InChIKeyREACYWYTWFGAKC-UHFFFAOYSA-N
XLogP4.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol with MolForge

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Related Compounds

2-[4-fluoro-2-methoxy-5-[(5-methylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 142940062
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
(2R,4S,6R)-2-[3-[(4-methoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 142057774
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512504
2-[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-methylphenyl]-6-methyloxan-4-ol
CID 144713732
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512315
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol
CID 137498497
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
5-fluoro-7-methoxy-1-benzothiophene
CID 22171159
(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
CID 118973868

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol?
The IUPAC name of 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol (CID 142940076) is 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol.
What is the SMILES notation for 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol?
The canonical SMILES for 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol is CO.COc1cc(F)c(Cc2cc3ccsc3s2)cc1C1CC(O)CC(C)O1.
What is the InChIKey of 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol?
The InChIKey is REACYWYTWFGAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3S2.CH4O/c1-11-5-14(22)9-19(24-11)16-8-13(17(21)10-18(16)23-2)7-15-6-12-3-4-25-20(12)26-15;1-2/h3-4,6,8,10-11,14,19,22H,5,7,9H2,1-2H3;2H,1H3.
What are the key properties of 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol?
2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol has a molecular weight of 424.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-methoxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]-6-methyloxan-4-ol;methanol is sourced from PubChem (CID 142940076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).