N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C17H12BrN3O4S — CID 5104546

IUPACN-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H12BrN3O4S/c1-25-14-4-2-12(18)6-11(14)9-19-20-17(22)16-8-10-7-13(21(23)24)3-5-15(10)26-16/h2-9H,1H3,(H,20,22)
InChIKeyNOAFRULYWPZFGY-UHFFFAOYSA-N
MW434.27 g/mol
LogP4.34
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 5104546) has the molecular formula C17H12BrN3O4S and a molecular weight of 434.27 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID5104546
Molecular FormulaC17H12BrN3O4S
Molecular Weight434.27 g/mol
Exact Mass432.97
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H12BrN3O4S/c1-25-14-4-2-12(18)6-11(14)9-19-20-17(22)16-8-10-7-13(21(23)24)3-5-15(10)26-16/h2-9H,1H3,(H,20,22)
InChIKeyNOAFRULYWPZFGY-UHFFFAOYSA-N
XLogP4.34
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389210
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124549181
ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126391274
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5137325
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389156
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 5104546) is N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is COc1ccc(Br)cc1C=NNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is NOAFRULYWPZFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4S/c1-25-14-4-2-12(18)6-11(14)9-19-20-17(22)16-8-10-7-13(21(23)24)3-5-15(10)26-16/h2-9H,1H3,(H,20,22).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 434.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5104546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).