[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

C16H14Cl2N2O3S — CID 16529625

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14Cl2N2O3S/c1-9(14(21)20-13-8-10(17)5-6-12(13)18)23-16(22)11-4-3-7-19-15(11)24-2/h3-9H,1-2H3,(H,20,21)
InChIKeyCVPGYQRBLQCYBK-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.29
Rot. Bonds5

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 16529625) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID16529625
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14Cl2N2O3S/c1-9(14(21)20-13-8-10(17)5-6-12(13)18)23-16(22)11-4-3-7-19-15(11)24-2/h3-9H,1-2H3,(H,20,21)
InChIKeyCVPGYQRBLQCYBK-UHFFFAOYSA-N
XLogP4.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765308
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 5236107
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8652614

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (CID 16529625) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is CVPGYQRBLQCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c1-9(14(21)20-13-8-10(17)5-6-12(13)18)23-16(22)11-4-3-7-19-15(11)24-2/h3-9H,1-2H3,(H,20,21).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 385.27 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16529625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).