[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

C26H23N3O5S — CID 2429951

IUPAC[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C26H23N3O5S/c1-32-23-16-18(4-9-22(23)34-26(31)24-3-2-14-35-24)15-19(17-27)25(30)28-20-5-7-21(8-6-20)29-10-12-33-13-11-29/h2-9,14-16H,10-13H2,1H3,(H,28,30)/b19-15+
InChIKeyVVQDKPJEUDMREP-XDJHFCHBSA-N
MW489.55 g/mol
LogP4.36
Rot. Bonds7

About [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 2429951) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID2429951
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C26H23N3O5S/c1-32-23-16-18(4-9-22(23)34-26(31)24-3-2-14-35-24)15-19(17-27)25(30)28-20-5-7-21(8-6-20)29-10-12-33-13-11-29/h2-9,14-16H,10-13H2,1H3,(H,28,30)/b19-15+
InChIKeyVVQDKPJEUDMREP-XDJHFCHBSA-N
XLogP4.36
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 170911310
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
CID 19226608

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 2429951) is [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is VVQDKPJEUDMREP-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-32-23-16-18(4-9-22(23)34-26(31)24-3-2-14-35-24)15-19(17-27)25(30)28-20-5-7-21(8-6-20)29-10-12-33-13-11-29/h2-9,14-16H,10-13H2,1H3,(H,28,30)/b19-15+.
What are the key properties of [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2429951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).