2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid

C23H17F3N2O3S — CID 156569871

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid
SMILESNCc1nccc(-c2cc(COc3ccc(F)cc3CC(=O)S)c(F)c3ccoc23)c1F
InChIInChI=1S/C23H17F3N2O3S/c24-14-1-2-19(12(7-14)9-20(29)32)31-11-13-8-17(23-16(21(13)25)4-6-30-23)15-3-5-28-18(10-27)22(15)26/h1-8H,9-11,27H2,(H,29,32)
InChIKeyLHAMDBXZKFRDPJ-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.95
Rot. Bonds7

About 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid (PubChem CID 156569871) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid
PubChem CID156569871
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid
SMILESNCc1nccc(-c2cc(COc3ccc(F)cc3CC(=O)S)c(F)c3ccoc23)c1F
InChIInChI=1S/C23H17F3N2O3S/c24-14-1-2-19(12(7-14)9-20(29)32)31-11-13-8-17(23-16(21(13)25)4-6-30-23)15-3-5-28-18(10-27)22(15)26/h1-8H,9-11,27H2,(H,29,32)
InChIKeyLHAMDBXZKFRDPJ-UHFFFAOYSA-N
XLogP4.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
CID 139560361
2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560903
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 139561708
O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
CID 156570125
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560417
3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 166657991
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166658051
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560229
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561155
1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 166658104

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid (CID 156569871) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid is NCc1nccc(-c2cc(COc3ccc(F)cc3CC(=O)S)c(F)c3ccoc23)c1F.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid?
The InChIKey is LHAMDBXZKFRDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c24-14-1-2-19(12(7-14)9-20(29)32)31-11-13-8-17(23-16(21(13)25)4-6-30-23)15-3-5-28-18(10-27)22(15)26/h1-8H,9-11,27H2,(H,29,32).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid has a molecular weight of 458.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]ethanethioic S-acid is sourced from PubChem (CID 156569871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).