[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C25H24BrN3O4S — CID 23976552

IUPAC[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C25H24BrN3O4S/c1-34-18-12-10-17(11-13-18)28-25(32)33-23(19-15-16(26)9-14-22(19)30)7-4-8-24(31)29-21-6-3-2-5-20(21)27/h2-6,8-15,23,30H,7,27H2,1H3,(H,28,32)(H,29,31)/b8-4+/t23-/m1/s1
InChIKeyVNODWIDZWVTPEA-VURDRKPISA-N
MW542.46 g/mol
LogP6.33
Rot. Bonds8

About [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23976552) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23976552
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Name[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C25H24BrN3O4S/c1-34-18-12-10-17(11-13-18)28-25(32)33-23(19-15-16(26)9-14-22(19)30)7-4-8-24(31)29-21-6-3-2-5-20(21)27/h2-6,8-15,23,30H,7,27H2,1H3,(H,28,32)(H,29,31)/b8-4+/t23-/m1/s1
InChIKeyVNODWIDZWVTPEA-VURDRKPISA-N
XLogP6.33
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976530
[(E,1R,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778830
[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749818
[(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892607
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23807803
[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23976548
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778873
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807875
[(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892486
[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976519

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23976552) is [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2cc(Br)ccc2O)cc1.
What is the InChIKey of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is VNODWIDZWVTPEA-VURDRKPISA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-34-18-12-10-17(11-13-18)28-25(32)33-23(19-15-16(26)9-14-22(19)30)7-4-8-24(31)29-21-6-3-2-5-20(21)27/h2-6,8-15,23,30H,7,27H2,1H3,(H,28,32)(H,29,31)/b8-4+/t23-/m1/s1.
What are the key properties of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 542.46 g/mol, XLogP of 6.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23976552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).