[2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C21H15Cl2FN2O5S — CID 4855670

IUPAC[2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C21H15Cl2FN2O5S/c1-2-30-21(29)19-14(9-15(32-19)11-3-5-12(24)6-4-11)25-17(27)10-31-20(28)18-13(22)7-8-16(23)26-18/h3-9H,2,10H2,1H3,(H,25,27)
InChIKeyLUBFTEMTLXAUIV-UHFFFAOYSA-N
MW497.33 g/mol
LogP5.23
Rot. Bonds7

About [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4855670) has the molecular formula C21H15Cl2FN2O5S and a molecular weight of 497.33 g/mol. Its IUPAC name is [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4855670
Molecular FormulaC21H15Cl2FN2O5S
Molecular Weight497.33 g/mol
Exact Mass496.01
IUPAC Name[2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C21H15Cl2FN2O5S/c1-2-30-21(29)19-14(9-15(32-19)11-3-5-12(24)6-4-11)25-17(27)10-31-20(28)18-13(22)7-8-16(23)26-18/h3-9H,2,10H2,1H3,(H,25,27)
InChIKeyLUBFTEMTLXAUIV-UHFFFAOYSA-N
XLogP5.23
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 4855670) is [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is LUBFTEMTLXAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O5S/c1-2-30-21(29)19-14(9-15(32-19)11-3-5-12(24)6-4-11)25-17(27)10-31-20(28)18-13(22)7-8-16(23)26-18/h3-9H,2,10H2,1H3,(H,25,27).
What are the key properties of [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 497.33 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-ethoxycarbonyl-5-(4-fluorophenyl)thiophen-3-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4855670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).