[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H14Cl2N2O4 — CID 9231041

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C18H14Cl2N2O4/c1-10(15-7-11-4-2-3-5-14(11)26-15)22-16(23)9-25-18(24)12-6-13(19)17(20)21-8-12/h2-8,10H,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeySLZHZXSJRBLKPQ-JTQLQIEISA-N
MW393.23 g/mol
LogP4.17
Rot. Bonds5

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 9231041) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID9231041
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C18H14Cl2N2O4/c1-10(15-7-11-4-2-3-5-14(11)26-15)22-16(23)9-25-18(24)12-6-13(19)17(20)21-8-12/h2-8,10H,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeySLZHZXSJRBLKPQ-JTQLQIEISA-N
XLogP4.17
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290575
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199815
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286406
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664503
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628323
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,5-dichlorophenoxy)acetamide
CID 8578495
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 9365848
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 9492350
2-[(Z)-[amino-(4-chlorophenyl)methylidene]amino]oxy-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 18268262

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 9231041) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is C[C@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is SLZHZXSJRBLKPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-10(15-7-11-4-2-3-5-14(11)26-15)22-16(23)9-25-18(24)12-6-13(19)17(20)21-8-12/h2-8,10H,9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 9231041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).