2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium

C24H27BrN3O6S+ — CID 7088955

IUPAC2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c(OCC[NH+](CC)CC)c(Br)ccc12
InChIInChI=1S/C24H26BrN3O6S/c1-4-27(5-2)13-14-34-20-18(25)12-11-17-19(24(30)33-6-3)23(35-21(17)20)26-22(29)15-7-9-16(10-8-15)28(31)32/h7-12H,4-6,13-14H2,1-3H3,(H,26,29)/p+1
InChIKeyKWFDOTRLAGXFQP-UHFFFAOYSA-O
MW565.47 g/mol
LogP4.30
Rot. Bonds11

About 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium

2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium (PubChem CID 7088955) has the molecular formula C24H27BrN3O6S+ and a molecular weight of 565.47 g/mol. Its IUPAC name is 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium
PubChem CID7088955
Molecular FormulaC24H27BrN3O6S+
Molecular Weight565.47 g/mol
Exact Mass564.08
IUPAC Name2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c(OCC[NH+](CC)CC)c(Br)ccc12
InChIInChI=1S/C24H26BrN3O6S/c1-4-27(5-2)13-14-34-20-18(25)12-11-17-19(24(30)33-6-3)23(35-21(17)20)26-22(29)15-7-9-16(10-8-15)28(31)32/h7-12H,4-6,13-14H2,1-3H3,(H,26,29)/p+1
InChIKeyKWFDOTRLAGXFQP-UHFFFAOYSA-O
XLogP4.30
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium with MolForge

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Related Compounds

ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 44918659
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1099321

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium?
The IUPAC name of 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium (CID 7088955) is 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium.
What is the SMILES notation for 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium?
The canonical SMILES for 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium is CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c(OCC[NH+](CC)CC)c(Br)ccc12.
What is the InChIKey of 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium?
The InChIKey is KWFDOTRLAGXFQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26BrN3O6S/c1-4-27(5-2)13-14-34-20-18(25)12-11-17-19(24(30)33-6-3)23(35-21(17)20)26-22(29)15-7-9-16(10-8-15)28(31)32/h7-12H,4-6,13-14H2,1-3H3,(H,26,29)/p+1.
What are the key properties of 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium?
2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium has a molecular weight of 565.47 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium is sourced from PubChem (CID 7088955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).