N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H27FN2O4S — CID 19300418

IUPACN-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3ccccc3F)c2)c(OC)c1
InChIInChI=1S/C31H27FN2O4S/c1-37-25-16-15-22(29(19-25)38-2)17-28(34-30(35)21-9-4-3-5-10-21)31(36)33-24-12-8-13-26(18-24)39-20-23-11-6-7-14-27(23)32/h3-19H,20H2,1-2H3,(H,33,36)(H,34,35)/b28-17+
InChIKeyUAICKPMRGBWDJU-OGLMXYFKSA-N
MW542.63 g/mol
LogP6.54
Rot. Bonds10

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300418) has the molecular formula C31H27FN2O4S and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300418
Molecular FormulaC31H27FN2O4S
Molecular Weight542.63 g/mol
Exact Mass542.17
IUPAC NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3ccccc3F)c2)c(OC)c1
InChIInChI=1S/C31H27FN2O4S/c1-37-25-16-15-22(29(19-25)38-2)17-28(34-30(35)21-9-4-3-5-10-21)31(36)33-24-12-8-13-26(18-24)39-20-23-11-6-7-14-27(23)32/h3-19H,20H2,1-2H3,(H,33,36)(H,34,35)/b28-17+
InChIKeyUAICKPMRGBWDJU-OGLMXYFKSA-N
XLogP6.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300464
N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784394
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307889
N-[(Z)-3-(3-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301026
N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307715
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
CID 19300421
ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate
CID 19300405
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301808
3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19307668
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300420
N-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]-4-methoxybenzamide
CID 19318775
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307870

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19300418) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3ccccc3F)c2)c(OC)c1.
What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UAICKPMRGBWDJU-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H27FN2O4S/c1-37-25-16-15-22(29(19-25)38-2)17-28(34-30(35)21-9-4-3-5-10-21)31(36)33-24-12-8-13-26(18-24)39-20-23-11-6-7-14-27(23)32/h3-19H,20H2,1-2H3,(H,33,36)(H,34,35)/b28-17+.
What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 542.63 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).