[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol

C25H26FNO3S2 — CID 46017728

IUPAC[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
SMILESCOCCCN(Cc1cccc(F)c1)Cc1ccc(C(O)(c2cccs2)c2cccs2)o1
InChIInChI=1S/C25H26FNO3S2/c1-29-13-5-12-27(17-19-6-2-7-20(26)16-19)18-21-10-11-22(30-21)25(28,23-8-3-14-31-23)24-9-4-15-32-24/h2-4,6-11,14-16,28H,5,12-13,17-18H2,1H3
InChIKeyJXPMRSGVJDALGD-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.86
Rot. Bonds11

About [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol

[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (PubChem CID 46017728) has the molecular formula C25H26FNO3S2 and a molecular weight of 471.62 g/mol. Its IUPAC name is [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.

Molecular Properties

Compound Name[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
PubChem CID46017728
Molecular FormulaC25H26FNO3S2
Molecular Weight471.62 g/mol
Exact Mass471.13
IUPAC Name[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
SMILESCOCCCN(Cc1cccc(F)c1)Cc1ccc(C(O)(c2cccs2)c2cccs2)o1
InChIInChI=1S/C25H26FNO3S2/c1-29-13-5-12-27(17-19-6-2-7-20(26)16-19)18-21-10-11-22(30-21)25(28,23-8-3-14-31-23)24-9-4-15-32-24/h2-4,6-11,14-16,28H,5,12-13,17-18H2,1H3
InChIKeyJXPMRSGVJDALGD-UHFFFAOYSA-N
XLogP5.86
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46017637
[5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46015495
[5-[[3-methoxypropyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-diphenylmethanol
CID 46017787
[5-[[(3-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-diphenylmethanol
CID 46017730
bis(3-fluorophenyl)-[5-[[2-methoxyethyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanol
CID 46017738
[5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-diphenylmethanol
CID 46151282
[5-[[(5-methylfuran-2-yl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46017624
3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
CID 42839367
[5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]furan-2-yl]-bis(4-methoxyphenyl)methanol
CID 46017709
5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
CID 46017559
bis(3-fluorophenyl)-[5-[[(2-methoxyphenyl)methyl-propylamino]methyl]furan-2-yl]methanol
CID 46017527
3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
CID 42839247

Frequently Asked Questions

What is the IUPAC name of [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
The IUPAC name of [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (CID 46017728) is [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.
What is the SMILES notation for [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
The canonical SMILES for [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is COCCCN(Cc1cccc(F)c1)Cc1ccc(C(O)(c2cccs2)c2cccs2)o1.
What is the InChIKey of [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
The InChIKey is JXPMRSGVJDALGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S2/c1-29-13-5-12-27(17-19-6-2-7-20(26)16-19)18-21-10-11-22(30-21)25(28,23-8-3-14-31-23)24-9-4-15-32-24/h2-4,6-11,14-16,28H,5,12-13,17-18H2,1H3.
What are the key properties of [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?
[5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol has a molecular weight of 471.62 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is sourced from PubChem (CID 46017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).