4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate

C26H20F3NO6S — CID 54189367

IUPAC4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cc(CSc3cc[nH+]cc3)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H19NO4S.C2HF3O2/c1-28-20-4-2-3-18(13-20)22-14-19(15-30-21-9-11-25-12-10-21)23(29-22)16-5-7-17(8-6-16)24(26)27;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H,26,27);(H,6,7)
InChIKeyPHKFVBQSFDPEGV-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.73
Rot. Bonds7

About 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate

4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 54189367) has the molecular formula C26H20F3NO6S and a molecular weight of 531.51 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID54189367
Molecular FormulaC26H20F3NO6S
Molecular Weight531.51 g/mol
Exact Mass531.10
IUPAC Name4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cc(CSc3cc[nH+]cc3)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H19NO4S.C2HF3O2/c1-28-20-4-2-3-18(13-20)22-14-19(15-30-21-9-11-25-12-10-21)23(29-22)16-5-7-17(8-6-16)24(26)27;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H,26,27);(H,6,7)
InChIKeyPHKFVBQSFDPEGV-UHFFFAOYSA-N
XLogP4.73
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-Methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10208553
Ethyl 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetate
CID 21986326
4-[5-(3-Methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
CID 53791303
4-[3-[(3-Hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
CID 54120725
2-[2-Methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid;hydrochloride
CID 69591434
2-[2-Methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]butanoic acid
CID 69591690
[3-Methoxycarbonyl-4-[2-(methoxymethyl)-5-pyridin-3-ylthiophen-3-yl]phenyl] 2,6-difluorobenzoate
CID 91284065
4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid
CID 91441988
3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147220533
3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-2-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147261265
3-[2-[3-[2-(1-Aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one
CID 157304165
[2-Methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenyl] ethaneperoxoate
CID 153778986

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate (CID 54189367) is 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate is COc1cccc(-c2cc(CSc3cc[nH+]cc3)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is PHKFVBQSFDPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S.C2HF3O2/c1-28-20-4-2-3-18(13-20)22-14-19(15-30-21-9-11-25-12-10-21)23(29-22)16-5-7-17(8-6-16)24(26)27;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 531.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 54189367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).