[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C18H12ClFN2O3S — CID 2395443

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1ccccc1F)c1ccc(Cl)s1
InChIInChI=1S/C18H12ClFN2O3S/c19-16-8-7-15(26-16)14(23)10-25-18(24)11-4-3-9-21-17(11)22-13-6-2-1-5-12(13)20/h1-9H,10H2,(H,21,22)
InChIKeyZYSZNQNQSVWWDL-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.72
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 2395443) has the molecular formula C18H12ClFN2O3S and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID2395443
Molecular FormulaC18H12ClFN2O3S
Molecular Weight390.82 g/mol
Exact Mass390.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1ccccc1F)c1ccc(Cl)s1
InChIInChI=1S/C18H12ClFN2O3S/c19-16-8-7-15(26-16)14(23)10-25-18(24)11-4-3-9-21-17(11)22-13-6-2-1-5-12(13)20/h1-9H,10H2,(H,21,22)
InChIKeyZYSZNQNQSVWWDL-UHFFFAOYSA-N
XLogP4.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 2395443) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Nc1ccccc1F)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is ZYSZNQNQSVWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3S/c19-16-8-7-15(26-16)14(23)10-25-18(24)11-4-3-9-21-17(11)22-13-6-2-1-5-12(13)20/h1-9H,10H2,(H,21,22).
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 390.82 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 2395443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).