ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate

C13H13BrN2O2S — CID 5075569

IUPACethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(Nc1ccc(Br)cc1)SC
InChIInChI=1S/C13H13BrN2O2S/c1-3-18-13(17)11(8-15)12(19-2)16-10-6-4-9(14)5-7-10/h4-7,16H,3H2,1-2H3
InChIKeyBAUZNOWGAQEXGT-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.52
Rot. Bonds5

About ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate

ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate (PubChem CID 5075569) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
PubChem CID5075569
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Nameethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(Nc1ccc(Br)cc1)SC
InChIInChI=1S/C13H13BrN2O2S/c1-3-18-13(17)11(8-15)12(19-2)16-10-6-4-9(14)5-7-10/h4-7,16H,3H2,1-2H3
InChIKeyBAUZNOWGAQEXGT-UHFFFAOYSA-N
XLogP3.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
CID 10593014
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate
CID 169409591
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate (CID 5075569) is ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate is CCOC(=O)C(C#N)=C(Nc1ccc(Br)cc1)SC.
What is the InChIKey of ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate?
The InChIKey is BAUZNOWGAQEXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-3-18-13(17)11(8-15)12(19-2)16-10-6-4-9(14)5-7-10/h4-7,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate?
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate has a molecular weight of 341.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 5075569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).