[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

C23H22N2O5S — CID 55422318

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccnc2Sc2ccccc2)cc1OC
InChIInChI=1S/C23H22N2O5S/c1-15(21(26)25-16-11-12-19(28-2)20(14-16)29-3)30-23(27)18-10-7-13-24-22(18)31-17-8-5-4-6-9-17/h4-15H,1-3H3,(H,25,26)
InChIKeyHTVCNMUNLVIFRP-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.43
Rot. Bonds8

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 55422318) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID55422318
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccnc2Sc2ccccc2)cc1OC
InChIInChI=1S/C23H22N2O5S/c1-15(21(26)25-16-11-12-19(28-2)20(14-16)29-3)30-23(27)18-10-7-13-24-22(18)31-17-8-5-4-6-9-17/h4-15H,1-3H3,(H,25,26)
InChIKeyHTVCNMUNLVIFRP-UHFFFAOYSA-N
XLogP4.43
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55487884
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41187115
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42981725
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648960
[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 26439901
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773911
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41383956
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572567
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8741122

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (CID 55422318) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2cccnc2Sc2ccccc2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is HTVCNMUNLVIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15(21(26)25-16-11-12-19(28-2)20(14-16)29-3)30-23(27)18-10-7-13-24-22(18)31-17-8-5-4-6-9-17/h4-15H,1-3H3,(H,25,26).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 55422318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).