ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate

C12H11N3O4S — CID 155230918

IUPACethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccncc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H11N3O4S/c1-2-19-12(16)11-5-8(7-20-11)14-9-3-4-13-6-10(9)15(17)18/h3-7H,2H2,1H3,(H,13,14)
InChIKeyMWWNCQUQCMZWNB-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.97
Rot. Bonds5

About ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate

ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate (PubChem CID 155230918) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate
PubChem CID155230918
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Nameethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccncc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H11N3O4S/c1-2-19-12(16)11-5-8(7-20-11)14-9-3-4-13-6-10(9)15(17)18/h3-7H,2H2,1H3,(H,13,14)
InChIKeyMWWNCQUQCMZWNB-UHFFFAOYSA-N
XLogP2.97
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
CID 19742877
ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
CID 169316040
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
CID 19791282
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
CID 118027362
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 161454492
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate (CID 155230918) is ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate is CCOC(=O)c1cc(Nc2ccncc2[N+](=O)[O-])cs1.
What is the InChIKey of ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate?
The InChIKey is MWWNCQUQCMZWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-2-19-12(16)11-5-8(7-20-11)14-9-3-4-13-6-10(9)15(17)18/h3-7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate?
ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 155230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).