ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H28N2O5S — CID 4010841

IUPACethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOc1ccc(C=C(C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1OC
InChIInChI=1S/C24H28N2O5S/c1-6-8-11-31-19-10-9-17(13-20(19)29-5)12-18(14-25)22(27)26-23-21(24(28)30-7-2)15(3)16(4)32-23/h9-10,12-13H,6-8,11H2,1-5H3,(H,26,27)
InChIKeyXTSLVRTYCJBEMF-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.27
Rot. Bonds10

About ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4010841) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4010841
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOc1ccc(C=C(C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1OC
InChIInChI=1S/C24H28N2O5S/c1-6-8-11-31-19-10-9-17(13-20(19)29-5)12-18(14-25)22(27)26-23-21(24(28)30-7-2)15(3)16(4)32-23/h9-10,12-13H,6-8,11H2,1-5H3,(H,26,27)
InChIKeyXTSLVRTYCJBEMF-UHFFFAOYSA-N
XLogP5.27
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4035471
ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 18864183
ethyl 2-[[2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3258329
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382442
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382345
ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19227212
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4010841) is ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCCOc1ccc(C=C(C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XTSLVRTYCJBEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-6-8-11-31-19-10-9-17(13-20(19)29-5)12-18(14-25)22(27)26-23-21(24(28)30-7-2)15(3)16(4)32-23/h9-10,12-13H,6-8,11H2,1-5H3,(H,26,27).
What are the key properties of ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4010841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).