ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate

C14H11FN2O5S — CID 23768331

IUPACethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C14H11FN2O5S/c1-2-22-14(19)10-7-11(17(20)21)23-13(10)16-12(18)8-4-3-5-9(15)6-8/h3-7H,2H2,1H3,(H,16,18)
InChIKeyDNHSIYVSBSLYLI-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate

ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate (PubChem CID 23768331) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
PubChem CID23768331
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC Nameethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C14H11FN2O5S/c1-2-22-14(19)10-7-11(17(20)21)23-13(10)16-12(18)8-4-3-5-9(15)6-8/h3-7H,2H2,1H3,(H,16,18)
InChIKeyDNHSIYVSBSLYLI-UHFFFAOYSA-N
XLogP3.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 46094911
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
CID 23936751
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 3679747
ethyl 2-[(3-hydroxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616683
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate (CID 23768331) is ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is DNHSIYVSBSLYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S/c1-2-22-14(19)10-7-11(17(20)21)23-13(10)16-12(18)8-4-3-5-9(15)6-8/h3-7H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 23768331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).