methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate

C13H13FN2O2S — CID 103949613

IUPACmethyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc(F)nc2)s1
InChIInChI=1S/C13H13FN2O2S/c1-18-13(17)6-10-3-4-11(19-10)8-15-9-2-5-12(14)16-7-9/h2-5,7,15H,6,8H2,1H3
InChIKeyUFPDUXNKJXPXOJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate (PubChem CID 103949613) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
PubChem CID103949613
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc(F)nc2)s1
InChIInChI=1S/C13H13FN2O2S/c1-18-13(17)6-10-3-4-11(19-10)8-15-9-2-5-12(14)16-7-9/h2-5,7,15H,6,8H2,1H3
InChIKeyUFPDUXNKJXPXOJ-UHFFFAOYSA-N
XLogP2.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate (CID 103949613) is methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2ccc(F)nc2)s1.
What is the InChIKey of methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate?
The InChIKey is UFPDUXNKJXPXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-18-13(17)6-10-3-4-11(19-10)8-15-9-2-5-12(14)16-7-9/h2-5,7,15H,6,8H2,1H3.
What are the key properties of methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate has a molecular weight of 280.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 103949613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).