ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate

C24H21BrClNO2S — CID 123782572

IUPACethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(SCc2ccccc2)ccc1Nc1ccc(Cl)cc1Br
InChIInChI=1S/C24H21BrClNO2S/c1-2-29-24(28)13-8-18-14-20(30-16-17-6-4-3-5-7-17)10-12-22(18)27-23-11-9-19(26)15-21(23)25/h3-15,27H,2,16H2,1H3
InChIKeyAXLMBILBBFMVIS-UHFFFAOYSA-N
MW502.86 g/mol
LogP7.71
Rot. Bonds8

About ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate

ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate (PubChem CID 123782572) has the molecular formula C24H21BrClNO2S and a molecular weight of 502.86 g/mol. Its IUPAC name is ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate
PubChem CID123782572
Molecular FormulaC24H21BrClNO2S
Molecular Weight502.86 g/mol
Exact Mass501.02
IUPAC Nameethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(SCc2ccccc2)ccc1Nc1ccc(Cl)cc1Br
InChIInChI=1S/C24H21BrClNO2S/c1-2-29-24(28)13-8-18-14-20(30-16-17-6-4-3-5-7-17)10-12-22(18)27-23-11-9-19(26)15-21(23)25/h3-15,27H,2,16H2,1H3
InChIKeyAXLMBILBBFMVIS-UHFFFAOYSA-N
XLogP7.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate
CID 144759042
ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate
CID 123209388
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate
CID 137366237
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate (CID 123782572) is ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(SCc2ccccc2)ccc1Nc1ccc(Cl)cc1Br.
What is the InChIKey of ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate?
The InChIKey is AXLMBILBBFMVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClNO2S/c1-2-29-24(28)13-8-18-14-20(30-16-17-6-4-3-5-7-17)10-12-22(18)27-23-11-9-19(26)15-21(23)25/h3-15,27H,2,16H2,1H3.
What are the key properties of ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate?
ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate has a molecular weight of 502.86 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate is sourced from PubChem (CID 123782572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).