ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C21H22N2O5S — CID 17268445

IUPACethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(OCC)cc1OCC
InChIInChI=1S/C21H22N2O5S/c1-4-26-16-8-7-14(18(12-16)27-5-2)11-15(13-22)19(24)23-20-17(9-10-29-20)21(25)28-6-3/h7-12H,4-6H2,1-3H3,(H,23,24)/b15-11+
InChIKeyWPUGDRSFUKIXCA-RVDMUPIBSA-N
MW414.48 g/mol
LogP4.27
Rot. Bonds9

About ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 17268445) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID17268445
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(OCC)cc1OCC
InChIInChI=1S/C21H22N2O5S/c1-4-26-16-8-7-14(18(12-16)27-5-2)11-15(13-22)19(24)23-20-17(9-10-29-20)21(25)28-6-3/h7-12H,4-6H2,1-3H3,(H,23,24)/b15-11+
InChIKeyWPUGDRSFUKIXCA-RVDMUPIBSA-N
XLogP4.27
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126381571
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 28701335
ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
CID 5046120
2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 3631827
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414220
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414218
ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate
CID 7166948
propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17280828
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 17268445) is ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(OCC)cc1OCC.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is WPUGDRSFUKIXCA-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-26-16-8-7-14(18(12-16)27-5-2)11-15(13-22)19(24)23-20-17(9-10-29-20)21(25)28-6-3/h7-12H,4-6H2,1-3H3,(H,23,24)/b15-11+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17268445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).