[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C23H25NO4S — CID 7953160

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H25NO4S/c1-16(2)14-22(26)24-19-9-7-18(8-10-19)21(25)15-28-23(27)13-6-17-4-11-20(29-3)12-5-17/h4-13,16H,14-15H2,1-3H3,(H,24,26)/b13-6+
InChIKeyPVZBCDHUMKRSOU-AWNIVKPZSA-N
MW411.52 g/mol
LogP4.83
Rot. Bonds9

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953160) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953160
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H25NO4S/c1-16(2)14-22(26)24-19-9-7-18(8-10-19)21(25)15-28-23(27)13-6-17-4-11-20(29-3)12-5-17/h4-13,16H,14-15H2,1-3H3,(H,24,26)/b13-6+
InChIKeyPVZBCDHUMKRSOU-AWNIVKPZSA-N
XLogP4.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 18268074
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
3-methyl-N-[4-[(E)-3-methylbut-1-enyl]phenyl]butanamide
CID 59463422
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953160) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is PVZBCDHUMKRSOU-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-16(2)14-22(26)24-19-9-7-18(8-10-19)21(25)15-28-23(27)13-6-17-4-11-20(29-3)12-5-17/h4-13,16H,14-15H2,1-3H3,(H,24,26)/b13-6+.
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 411.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).