[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C16H8Cl3FN2O3S — CID 2377983

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3FN2O3S/c17-7-3-10(18)15(21-5-7)22-12(23)6-25-16(24)14-13(19)9-2-1-8(20)4-11(9)26-14/h1-5H,6H2,(H,21,22,23)
InChIKeyKFXGWHMSONNTAA-UHFFFAOYSA-N
MW433.68 g/mol
LogP5.19
Rot. Bonds4

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2377983) has the molecular formula C16H8Cl3FN2O3S and a molecular weight of 433.68 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2377983
Molecular FormulaC16H8Cl3FN2O3S
Molecular Weight433.68 g/mol
Exact Mass431.93
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3FN2O3S/c17-7-3-10(18)15(21-5-7)22-12(23)6-25-16(24)14-13(19)9-2-1-8(20)4-11(9)26-14/h1-5H,6H2,(H,21,22,23)
InChIKeyKFXGWHMSONNTAA-UHFFFAOYSA-N
XLogP5.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2377983) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is KFXGWHMSONNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3FN2O3S/c17-7-3-10(18)15(21-5-7)22-12(23)6-25-16(24)14-13(19)9-2-1-8(20)4-11(9)26-14/h1-5H,6H2,(H,21,22,23).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 433.68 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2377983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).