ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate

C25H22N2O4S — CID 5046120

IUPACethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C#N)=Cc1ccc(OCC)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-30-20-12-10-17(11-13-20)14-19(16-26)23(28)27-24-21(25(29)31-4-2)15-22(32-24)18-8-6-5-7-9-18/h5-15H,3-4H2,1-2H3,(H,27,28)
InChIKeyJMWIMHHOKVSVKY-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.54
Rot. Bonds8

About ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 5046120) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID5046120
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Nameethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C#N)=Cc1ccc(OCC)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-30-20-12-10-17(11-13-20)14-19(16-26)23(28)27-24-21(25(29)31-4-2)15-22(32-24)18-8-6-5-7-9-18/h5-15H,3-4H2,1-2H3,(H,27,28)
InChIKeyJMWIMHHOKVSVKY-UHFFFAOYSA-N
XLogP5.54
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
2-cyano-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 2790612
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181708
methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199823
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate (CID 5046120) is ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C#N)=Cc1ccc(OCC)cc1.
What is the InChIKey of ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is JMWIMHHOKVSVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-3-30-20-12-10-17(11-13-20)14-19(16-26)23(28)27-24-21(25(29)31-4-2)15-22(32-24)18-8-6-5-7-9-18/h5-15H,3-4H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 5046120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).