ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

C16H15BrN2O5S — CID 3473550

IUPACethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cc(Br)cc([N+](=O)[O-])c2O)sc(C)c1C
InChIInChI=1S/C16H15BrN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-7-10-5-11(17)6-12(14(10)20)19(22)23/h5-7,20H,4H2,1-3H3
InChIKeyCPFTYHNRXSRMRI-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.67
Rot. Bonds5

About ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3473550) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3473550
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Nameethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cc(Br)cc([N+](=O)[O-])c2O)sc(C)c1C
InChIInChI=1S/C16H15BrN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-7-10-5-11(17)6-12(14(10)20)19(22)23/h5-7,20H,4H2,1-3H3
InChIKeyCPFTYHNRXSRMRI-UHFFFAOYSA-N
XLogP4.67
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
CID 7114221
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135813453
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132
ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
CID 2829047
2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
CID 3721355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (CID 3473550) is ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cc(Br)cc([N+](=O)[O-])c2O)sc(C)c1C.
What is the InChIKey of ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CPFTYHNRXSRMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-7-10-5-11(17)6-12(14(10)20)19(22)23/h5-7,20H,4H2,1-3H3.
What are the key properties of ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 427.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3473550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).