ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate

C22H23FN2O6S — CID 5029291

IUPACethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc(F)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H23FN2O6S/c1-5-30-22(29)18-13(2)19(21(28)25(3)4)32-20(18)24-16(26)12-31-17(27)11-8-14-6-9-15(23)10-7-14/h6-11H,5,12H2,1-4H3,(H,24,26)
InChIKeyMXJNGBMMBBVHPH-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.27
Rot. Bonds8

About ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 5029291) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID5029291
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Nameethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc(F)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H23FN2O6S/c1-5-30-22(29)18-13(2)19(21(28)25(3)4)32-20(18)24-16(26)12-31-17(27)11-8-14-6-9-15(23)10-7-14/h6-11H,5,12H2,1-4H3,(H,24,26)
InChIKeyMXJNGBMMBBVHPH-UHFFFAOYSA-N
XLogP3.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
ethyl 5-(dimethylcarbamoyl)-2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2429200
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2640489
ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7767187
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7786042
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3925553
ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42979671
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-formylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 7762708

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 5029291) is ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc(F)cc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is MXJNGBMMBBVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-5-30-22(29)18-13(2)19(21(28)25(3)4)32-20(18)24-16(26)12-31-17(27)11-8-14-6-9-15(23)10-7-14/h6-11H,5,12H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5029291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).