ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate

C15H14BrN3O3S — CID 2308356

IUPACethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C=NNC(=O)c2ccc(Br)cc2)sc1N
InChIInChI=1S/C15H14BrN3O3S/c1-2-22-15(21)12-7-11(23-13(12)17)8-18-19-14(20)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3,(H,19,20)
InChIKeyBXCOZNDHRSQIKU-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate

ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate (PubChem CID 2308356) has the molecular formula C15H14BrN3O3S and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate
PubChem CID2308356
Molecular FormulaC15H14BrN3O3S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Nameethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C=NNC(=O)c2ccc(Br)cc2)sc1N
InChIInChI=1S/C15H14BrN3O3S/c1-2-22-15(21)12-7-11(23-13(12)17)8-18-19-14(20)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3,(H,19,20)
InChIKeyBXCOZNDHRSQIKU-UHFFFAOYSA-N
XLogP3.03
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
4-bromo-N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]benzamide
CID 172960317
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
4-bromo-N-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135504175
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate (CID 2308356) is ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(C=NNC(=O)c2ccc(Br)cc2)sc1N.
What is the InChIKey of ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate?
The InChIKey is BXCOZNDHRSQIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S/c1-2-22-15(21)12-7-11(23-13(12)17)8-18-19-14(20)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3,(H,19,20).
What are the key properties of ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate?
ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 2308356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).