ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate

C16H23N3O4S — CID 9179647

IUPACethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCCC(=O)NN(C)C)cc1
InChIInChI=1S/C16H23N3O4S/c1-4-23-16(22)12-5-7-13(8-6-12)17-15(21)11-24-10-9-14(20)18-19(2)3/h5-8H,4,9-11H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyCYZLQGAGGXOWMF-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.52
Rot. Bonds9

About ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate (PubChem CID 9179647) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate
PubChem CID9179647
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCCC(=O)NN(C)C)cc1
InChIInChI=1S/C16H23N3O4S/c1-4-23-16(22)12-5-7-13(8-6-12)17-15(21)11-24-10-9-14(20)18-19(2)3/h5-8H,4,9-11H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyCYZLQGAGGXOWMF-UHFFFAOYSA-N
XLogP1.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate (CID 9179647) is ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCCC(=O)NN(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate?
The InChIKey is CYZLQGAGGXOWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-4-23-16(22)12-5-7-13(8-6-12)17-15(21)11-24-10-9-14(20)18-19(2)3/h5-8H,4,9-11H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate has a molecular weight of 353.44 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 9179647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).