ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate

C20H23NO4S — CID 5092745

IUPACethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)cc2)sc(C)c1CC
InChIInChI=1S/C20H23NO4S/c1-5-16-13(3)26-19(18(16)20(23)25-6-2)21-17(22)12-9-14-7-10-15(24-4)11-8-14/h7-12H,5-6H2,1-4H3,(H,21,22)
InChIKeyGQCOFRFWUUMBKD-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.46
Rot. Bonds7

About ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate

ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate (PubChem CID 5092745) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
PubChem CID5092745
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)cc2)sc(C)c1CC
InChIInChI=1S/C20H23NO4S/c1-5-16-13(3)26-19(18(16)20(23)25-6-2)21-17(22)12-9-14-7-10-15(24-4)11-8-14/h7-12H,5-6H2,1-4H3,(H,21,22)
InChIKeyGQCOFRFWUUMBKD-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.46
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

ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 78844739
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate (CID 5092745) is ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)cc2)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is GQCOFRFWUUMBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-5-16-13(3)26-19(18(16)20(23)25-6-2)21-17(22)12-9-14-7-10-15(24-4)11-8-14/h7-12H,5-6H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate?
ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5092745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).