ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate

C15H16N2O2S — CID 8003499

IUPACethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/C)c2cccs2)cc1
InChIInChI=1S/C15H16N2O2S/c1-3-19-15(18)11-6-8-12(9-7-11)17-14(16-2)13-5-4-10-20-13/h4-10H,3H2,1-2H3,(H,16,17)
InChIKeyGQPYJNJBCOFXLF-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.41
Rot. Bonds4

About ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate

ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate (PubChem CID 8003499) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate
PubChem CID8003499
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/C)c2cccs2)cc1
InChIInChI=1S/C15H16N2O2S/c1-3-19-15(18)11-6-8-12(9-7-11)17-14(16-2)13-5-4-10-20-13/h4-10H,3H2,1-2H3,(H,16,17)
InChIKeyGQPYJNJBCOFXLF-UHFFFAOYSA-N
XLogP3.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58003647
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CID 2465519
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
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ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
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ethyl 4-[[3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate
CID 166597024
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
ethyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7799286
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CID 47110953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate (CID 8003499) is ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate is CCOC(=O)c1ccc(N/C(=N/C)c2cccs2)cc1.
What is the InChIKey of ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate?
The InChIKey is GQPYJNJBCOFXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-19-15(18)11-6-8-12(9-7-11)17-14(16-2)13-5-4-10-20-13/h4-10H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate?
ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate has a molecular weight of 288.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]benzoate is sourced from PubChem (CID 8003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).