ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H21N3O4S — CID 74267714

IUPACethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CON=C(N)c2ccccc2)sc(C)c1C
InChIInChI=1S/C18H21N3O4S/c1-4-24-18(23)15-11(2)12(3)26-17(15)20-14(22)10-25-21-16(19)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyXGOUNGMXIKTPQF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 74267714) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID74267714
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CON=C(N)c2ccccc2)sc(C)c1C
InChIInChI=1S/C18H21N3O4S/c1-4-24-18(23)15-11(2)12(3)26-17(15)20-14(22)10-25-21-16(19)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyXGOUNGMXIKTPQF-UHFFFAOYSA-N
XLogP2.82
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl 2-[[2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7704027
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 16849358
2-[(E)-[amino(phenyl)methylidene]amino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7613256
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 74267714) is ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CON=C(N)c2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XGOUNGMXIKTPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-24-18(23)15-11(2)12(3)26-17(15)20-14(22)10-25-21-16(19)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 74267714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).