[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C24H22N2O4S — CID 29201446

IUPAC[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C24H22N2O4S/c1-17-8-10-18(11-9-17)15-25-24(29)20-6-2-3-7-21(20)26-22(27)16-30-23(28)13-12-19-5-4-14-31-19/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27)/b13-12+
InChIKeySSFYURNESMTKSR-OUKQBFOZSA-N
MW434.52 g/mol
LogP4.18
Rot. Bonds8

About [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 29201446) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID29201446
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C24H22N2O4S/c1-17-8-10-18(11-9-17)15-25-24(29)20-6-2-3-7-21(20)26-22(27)16-30-23(28)13-12-19-5-4-14-31-19/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27)/b13-12+
InChIKeySSFYURNESMTKSR-OUKQBFOZSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.18
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

[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650393
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891720
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2415375
2-[[2-(4-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55327835
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46511969
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl] propanoate
CID 9015181
2-[[2-(3-methoxyphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 112787422

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 29201446) is [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is SSFYURNESMTKSR-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-17-8-10-18(11-9-17)15-25-24(29)20-6-2-3-7-21(20)26-22(27)16-30-23(28)13-12-19-5-4-14-31-19/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27)/b13-12+.
What are the key properties of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 434.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 29201446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).