ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C21H18BrN3O7S — CID 126391274

IUPACethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC
InChIInChI=1S/C21H18BrN3O7S/c1-3-31-20(26)11-32-17-9-15(22)13(7-16(17)30-2)10-23-24-21(27)19-8-12-6-14(25(28)29)4-5-18(12)33-19/h4-10H,3,11H2,1-2H3,(H,24,27)/b23-10-
InChIKeyRNRIEGDGPQNZAD-RMORIDSASA-N
MW536.36 g/mol
LogP4.29
Rot. Bonds9

About ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126391274) has the molecular formula C21H18BrN3O7S and a molecular weight of 536.36 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126391274
Molecular FormulaC21H18BrN3O7S
Molecular Weight536.36 g/mol
Exact Mass535.00
IUPAC Nameethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC
InChIInChI=1S/C21H18BrN3O7S/c1-3-31-20(26)11-32-17-9-15(22)13(7-16(17)30-2)10-23-24-21(27)19-8-12-6-14(25(28)29)4-5-18(12)33-19/h4-10H,3,11H2,1-2H3,(H,24,27)/b23-10-
InChIKeyRNRIEGDGPQNZAD-RMORIDSASA-N
XLogP4.29
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124549181
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389054
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835
N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389156
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389071
ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 21375965
N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126388938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126391274) is ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is RNRIEGDGPQNZAD-RMORIDSASA-N. The full InChI is InChI=1S/C21H18BrN3O7S/c1-3-31-20(26)11-32-17-9-15(22)13(7-16(17)30-2)10-23-24-21(27)19-8-12-6-14(25(28)29)4-5-18(12)33-19/h4-10H,3,11H2,1-2H3,(H,24,27)/b23-10-.
What are the key properties of ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 536.36 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126391274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).