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

C16H9Cl3N2O3S — CID 2339538

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl3N2O3S/c17-8-5-10(18)15(20-6-8)21-12(22)7-24-16(23)14-13(19)9-3-1-2-4-11(9)25-14/h1-6H,7H2,(H,20,21,22)
InChIKeyLMVFOVNTCFKIKH-UHFFFAOYSA-N
MW415.69 g/mol
LogP5.05
Rot. Bonds4

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

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2339538) has the molecular formula C16H9Cl3N2O3S and a molecular weight of 415.69 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2339538
Molecular FormulaC16H9Cl3N2O3S
Molecular Weight415.69 g/mol
Exact Mass413.94
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl3N2O3S/c17-8-5-10(18)15(20-6-8)21-12(22)7-24-16(23)14-13(19)9-3-1-2-4-11(9)25-14/h1-6H,7H2,(H,20,21,22)
InChIKeyLMVFOVNTCFKIKH-UHFFFAOYSA-N
XLogP5.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 55.05
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-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2339538) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LMVFOVNTCFKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2O3S/c17-8-5-10(18)15(20-6-8)21-12(22)7-24-16(23)14-13(19)9-3-1-2-4-11(9)25-14/h1-6H,7H2,(H,20,21,22).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 415.69 g/mol, XLogP of 5.05, 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-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2339538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).