[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C20H22FN3O5S — CID 4035153

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22FN3O5S/c1-2-24(14-9-11-30(27,28)13-14)18(25)12-29-20(26)15-6-5-10-22-19(15)23-17-8-4-3-7-16(17)21/h3-8,10,14H,2,9,11-13H2,1H3,(H,22,23)
InChIKeyDXDACBMKUJGMNQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.16
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 4035153) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID4035153
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22FN3O5S/c1-2-24(14-9-11-30(27,28)13-14)18(25)12-29-20(26)15-6-5-10-22-19(15)23-17-8-4-3-7-16(17)21/h3-8,10,14H,2,9,11-13H2,1H3,(H,22,23)
InChIKeyDXDACBMKUJGMNQ-UHFFFAOYSA-N
XLogP2.16
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 4035153) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is CCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is DXDACBMKUJGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-2-24(14-9-11-30(27,28)13-14)18(25)12-29-20(26)15-6-5-10-22-19(15)23-17-8-4-3-7-16(17)21/h3-8,10,14H,2,9,11-13H2,1H3,(H,22,23).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 4035153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).