ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate

C21H20BrN3O2S — CID 136901515

IUPACethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCCBr)sc(/N=N/c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H20BrN3O2S/c1-2-27-21(26)18-17(15-9-5-3-6-10-15)20(28-19(18)23-14-13-22)25-24-16-11-7-4-8-12-16/h3-12,23H,2,13-14H2,1H3/b25-24+
InChIKeyYQQHJDAOGKKSRF-OCOZRVBESA-N
MW458.38 g/mol
LogP6.81
Rot. Bonds8

About ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate

ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate (PubChem CID 136901515) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate
PubChem CID136901515
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Nameethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCCBr)sc(/N=N/c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H20BrN3O2S/c1-2-27-21(26)18-17(15-9-5-3-6-10-15)20(28-19(18)23-14-13-22)25-24-16-11-7-4-8-12-16/h3-12,23H,2,13-14H2,1H3/b25-24+
InChIKeyYQQHJDAOGKKSRF-OCOZRVBESA-N
XLogP6.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate
CID 100953750
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394612
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate (CID 136901515) is ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate is CCOC(=O)c1c(NCCBr)sc(/N=N/c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate?
The InChIKey is YQQHJDAOGKKSRF-OCOZRVBESA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-2-27-21(26)18-17(15-9-5-3-6-10-15)20(28-19(18)23-14-13-22)25-24-16-11-7-4-8-12-16/h3-12,23H,2,13-14H2,1H3/b25-24+.
What are the key properties of ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate?
ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate has a molecular weight of 458.38 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate is sourced from PubChem (CID 136901515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).