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

C15H14N2O5S — CID 23940835

IUPACethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccccc1C
InChIInChI=1S/C15H14N2O5S/c1-3-22-15(19)11-8-12(17(20)21)23-14(11)16-13(18)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyNCQKFECUBMKSSS-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.39
Rot. Bonds5

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

ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate (PubChem CID 23940835) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
PubChem CID23940835
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Nameethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccccc1C
InChIInChI=1S/C15H14N2O5S/c1-3-22-15(19)11-8-12(17(20)21)23-14(11)16-13(18)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyNCQKFECUBMKSSS-UHFFFAOYSA-N
XLogP3.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.39
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 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
CID 23936751
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 3679747
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 1225483
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate (CID 23940835) is ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccccc1C.
What is the InChIKey of ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is NCQKFECUBMKSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-3-22-15(19)11-8-12(17(20)21)23-14(11)16-13(18)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 23940835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).