(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide

C17H18N2O2S — CID 2423320

IUPAC(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-13-5-7-14(8-6-13)18-16(20)12-19(2)17(21)10-9-15-4-3-11-22-15/h3-11H,12H2,1-2H3,(H,18,20)/b10-9+
InChIKeyYHOQKMCVUMBNSG-MDZDMXLPSA-N
MW314.41 g/mol
LogP3.17
Rot. Bonds5

About (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 2423320) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID2423320
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-13-5-7-14(8-6-13)18-16(20)12-19(2)17(21)10-9-15-4-3-11-22-15/h3-11H,12H2,1-2H3,(H,18,20)/b10-9+
InChIKeyYHOQKMCVUMBNSG-MDZDMXLPSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-Ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide (CID 2423320) is (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide is Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YHOQKMCVUMBNSG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-13-5-7-14(8-6-13)18-16(20)12-19(2)17(21)10-9-15-4-3-11-22-15/h3-11H,12H2,1-2H3,(H,18,20)/b10-9+.
What are the key properties of (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 314.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2423320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).