2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C19H18BrN3O2S — CID 5442263

IUPAC2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESC/C(=N\OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-12(13-6-8-14(20)9-7-13)23-25-11-18(24)22-19-16(10-21)15-4-2-3-5-17(15)26-19/h6-9H,2-5,11H2,1H3,(H,22,24)/b23-12+
InChIKeyJMNDCCQINHAKTC-FSJBWODESA-N
MW432.34 g/mol
LogP4.64
Rot. Bonds5

About 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 5442263) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID5442263
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESC/C(=N\OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-12(13-6-8-14(20)9-7-13)23-25-11-18(24)22-19-16(10-21)15-4-2-3-5-17(15)26-19/h6-9H,2-5,11H2,1H3,(H,22,24)/b23-12+
InChIKeyJMNDCCQINHAKTC-FSJBWODESA-N
XLogP4.64
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 6031869
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 5435538
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 6068929
2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7770361
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
4-bromo-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2968293
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 5442263) is 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is JMNDCCQINHAKTC-FSJBWODESA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-12(13-6-8-14(20)9-7-13)23-25-11-18(24)22-19-16(10-21)15-4-2-3-5-17(15)26-19/h6-9H,2-5,11H2,1H3,(H,22,24)/b23-12+.
What are the key properties of 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 432.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 5442263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).