ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate

C10H9FN2O2S — CID 143603151

IUPACethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1nc(F)ccc1C#CS
InChIInChI=1S/C10H9FN2O2S/c1-2-15-10(14)13-9-7(5-6-16)3-4-8(11)12-9/h3-4,16H,2H2,1H3,(H,12,13,14)
InChIKeyBEJGDPHZYXFBSB-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.03
Rot. Bonds2

About ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate

ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate (PubChem CID 143603151) has the molecular formula C10H9FN2O2S and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate
PubChem CID143603151
Molecular FormulaC10H9FN2O2S
Molecular Weight240.26 g/mol
Exact Mass240.04
IUPAC Nameethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1nc(F)ccc1C#CS
InChIInChI=1S/C10H9FN2O2S/c1-2-15-10(14)13-9-7(5-6-16)3-4-8(11)12-9/h3-4,16H,2H2,1H3,(H,12,13,14)
InChIKeyBEJGDPHZYXFBSB-UHFFFAOYSA-N
XLogP2.03
TPSA51.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate (CID 143603151) is ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate is CCOC(=O)Nc1nc(F)ccc1C#CS.
What is the InChIKey of ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate?
The InChIKey is BEJGDPHZYXFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2S/c1-2-15-10(14)13-9-7(5-6-16)3-4-8(11)12-9/h3-4,16H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate?
ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate has a molecular weight of 240.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-fluoro-3-(2-sulfanylethynyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 143603151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).