O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate

C27H27FN2O3S — CID 156570125

IUPACO-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
SMILESCCOC(=S)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C27H27FN2O3S/c1-4-31-25(34)13-20-9-16(2)17(3)10-24(20)33-15-18-11-19-6-8-32-27(19)22(12-18)21-5-7-30-23(14-29)26(21)28/h5-12H,4,13-15,29H2,1-3H3
InChIKeyBHQVXACZIOOHRO-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.19
Rot. Bonds8

About O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate

O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate (PubChem CID 156570125) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
PubChem CID156570125
Molecular FormulaC27H27FN2O3S
Molecular Weight478.59 g/mol
Exact Mass478.17
IUPAC NameO-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
SMILESCCOC(=S)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C27H27FN2O3S/c1-4-31-25(34)13-20-9-16(2)17(3)10-24(20)33-15-18-11-19-6-8-32-27(19)22(12-18)21-5-7-30-23(14-29)26(21)28/h5-12H,4,13-15,29H2,1-3H3
InChIKeyBHQVXACZIOOHRO-UHFFFAOYSA-N
XLogP6.19
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?
The IUPAC name of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate (CID 156570125) is O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate.
What is the SMILES notation for O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?
The canonical SMILES for O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate is CCOC(=S)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.
What is the InChIKey of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?
The InChIKey is BHQVXACZIOOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-4-31-25(34)13-20-9-16(2)17(3)10-24(20)33-15-18-11-19-6-8-32-27(19)22(12-18)21-5-7-30-23(14-29)26(21)28/h5-12H,4,13-15,29H2,1-3H3.
What are the key properties of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?
O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate has a molecular weight of 478.59 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate is sourced from PubChem (CID 156570125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).