[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C19H19N3O4S — CID 18091594

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NCc1cccs1
InChIInChI=1S/C19H19N3O4S/c1-13(18(24)20-12-15-8-5-11-27-15)26-19(25)16-9-10-17(23)22(21-16)14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,24)
InChIKeyXHMYIVMXXAFXLZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.48
Rot. Bonds6

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 18091594) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID18091594
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NCc1cccs1
InChIInChI=1S/C19H19N3O4S/c1-13(18(24)20-12-15-8-5-11-27-15)26-19(25)16-9-10-17(23)22(21-16)14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,24)
InChIKeyXHMYIVMXXAFXLZ-UHFFFAOYSA-N
XLogP2.48
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284096
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 42975721
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 98766851
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18079161
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CID 7284106
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[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 18091594) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is CC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is XHMYIVMXXAFXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13(18(24)20-12-15-8-5-11-27-15)26-19(25)16-9-10-17(23)22(21-16)14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,24).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 18091594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).