[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate

C23H19BrClNO3S — CID 137366237

IUPAC[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(SCc2ccccc2)ccc1Nc1cc(Cl)c(Br)cc1OC
InChIInChI=1S/C23H19BrClNO3S/c1-3-23(27)29-22-11-16(30-14-15-7-5-4-6-8-15)9-10-19(22)26-20-13-18(25)17(24)12-21(20)28-2/h3-13,26H,1,14H2,2H3
InChIKeyAFOCXJKRLCRZHW-UHFFFAOYSA-N
MW504.83 g/mol
LogP7.24
Rot. Bonds8

About [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate

[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate (PubChem CID 137366237) has the molecular formula C23H19BrClNO3S and a molecular weight of 504.83 g/mol. Its IUPAC name is [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate
PubChem CID137366237
Molecular FormulaC23H19BrClNO3S
Molecular Weight504.83 g/mol
Exact Mass503.00
IUPAC Name[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(SCc2ccccc2)ccc1Nc1cc(Cl)c(Br)cc1OC
InChIInChI=1S/C23H19BrClNO3S/c1-3-23(27)29-22-11-16(30-14-15-7-5-4-6-8-15)9-10-19(22)26-20-13-18(25)17(24)12-21(20)28-2/h3-13,26H,1,14H2,2H3
InChIKeyAFOCXJKRLCRZHW-UHFFFAOYSA-N
XLogP7.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate
CID 123782572
ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate
CID 123209388
(2-methoxyphenyl) prop-2-enoate
CID 22987486
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
N-(2-methoxy-5-methylphenyl)-4-(phenylsulfanylmethyl)benzamide
CID 28771995
(4-benzylsulfanylphenyl) acetate
CID 18982368
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126316713
1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 3817217
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol
CID 161063142

Frequently Asked Questions

What is the IUPAC name of [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate?
The IUPAC name of [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate (CID 137366237) is [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate.
What is the SMILES notation for [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate?
The canonical SMILES for [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate is C=CC(=O)Oc1cc(SCc2ccccc2)ccc1Nc1cc(Cl)c(Br)cc1OC.
What is the InChIKey of [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate?
The InChIKey is AFOCXJKRLCRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClNO3S/c1-3-23(27)29-22-11-16(30-14-15-7-5-4-6-8-15)9-10-19(22)26-20-13-18(25)17(24)12-21(20)28-2/h3-13,26H,1,14H2,2H3.
What are the key properties of [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate?
[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate has a molecular weight of 504.83 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate is sourced from PubChem (CID 137366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).