ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate

C25H23FN2O3S — CID 139560602

IUPACethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2sccc2c1
InChIInChI=1S/C25H23FN2O3S/c1-2-30-23(29)13-17-5-3-4-6-22(17)31-15-16-11-18-8-10-32-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26/h3-12H,2,13-15,27H2,1H3
InChIKeyFWMJZPLUUDSYJY-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.25
Rot. Bonds8

About ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate (PubChem CID 139560602) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
PubChem CID139560602
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Nameethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2sccc2c1
InChIInChI=1S/C25H23FN2O3S/c1-2-30-23(29)13-17-5-3-4-6-22(17)31-15-16-11-18-8-10-32-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26/h3-12H,2,13-15,27H2,1H3
InChIKeyFWMJZPLUUDSYJY-UHFFFAOYSA-N
XLogP5.25
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate (CID 139560602) is ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2sccc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?
The InChIKey is FWMJZPLUUDSYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-2-30-23(29)13-17-5-3-4-6-22(17)31-15-16-11-18-8-10-32-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26/h3-12H,2,13-15,27H2,1H3.
What are the key properties of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate has a molecular weight of 450.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).