[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate

C18H21N3O4S — CID 18197054

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NCCSc2ccccc2)ccc1=O
InChIInChI=1S/C18H21N3O4S/c1-2-11-21-17(23)9-8-15(20-21)18(24)25-13-16(22)19-10-12-26-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,19,22)
InChIKeyVSTCKFYDIPJVHU-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.72
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 18197054) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID18197054
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NCCSc2ccccc2)ccc1=O
InChIInChI=1S/C18H21N3O4S/c1-2-11-21-17(23)9-8-15(20-21)18(24)25-13-16(22)19-10-12-26-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,19,22)
InChIKeyVSTCKFYDIPJVHU-UHFFFAOYSA-N
XLogP1.72
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7628214
[2-(2-benzoylanilino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 30696795
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18104073
[2-(cyclopentylamino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080249
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080743
[2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16572868
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18201993
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18081052
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 18197054) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OCC(=O)NCCSc2ccccc2)ccc1=O.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is VSTCKFYDIPJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-11-21-17(23)9-8-15(20-21)18(24)25-13-16(22)19-10-12-26-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,19,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 18197054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).