ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate

C18H14N4O6S — CID 108805358

IUPACethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C18H14N4O6S/c1-2-28-18(25)15-12(10-4-3-5-11(8-10)22(26)27)9-29-17(15)19-16(24)13-6-7-14(23)21-20-13/h3-9H,2H2,1H3,(H,19,24)(H,21,23)
InChIKeyUUFPYIMRUPYHDF-UHFFFAOYSA-N
MW414.40 g/mol
LogP2.84
Rot. Bonds6

About ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 108805358) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID108805358
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C18H14N4O6S/c1-2-28-18(25)15-12(10-4-3-5-11(8-10)22(26)27)9-29-17(15)19-16(24)13-6-7-14(23)21-20-13/h3-9H,2H2,1H3,(H,19,24)(H,21,23)
InChIKeyUUFPYIMRUPYHDF-UHFFFAOYSA-N
XLogP2.84
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19225442
ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045684
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203814
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate (CID 108805358) is ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is UUFPYIMRUPYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6S/c1-2-28-18(25)15-12(10-4-3-5-11(8-10)22(26)27)9-29-17(15)19-16(24)13-6-7-14(23)21-20-13/h3-9H,2H2,1H3,(H,19,24)(H,21,23).
What are the key properties of ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 414.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 108805358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).