[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

C23H18N2O4S — CID 6172571

IUPAC[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H18N2O4S/c1-28-20-13-17(9-10-19(20)29-23(27)21-8-5-11-30-21)12-18(14-24)22(26)25-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3,(H,25,26)/b18-12-
InChIKeyVGWVCPNBTZJWHE-PDGQHHTCSA-N
MW418.47 g/mol
LogP4.20
Rot. Bonds7

About [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 6172571) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID6172571
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H18N2O4S/c1-28-20-13-17(9-10-19(20)29-23(27)21-8-5-11-30-21)12-18(14-24)22(26)25-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3,(H,25,26)/b18-12-
InChIKeyVGWVCPNBTZJWHE-PDGQHHTCSA-N
XLogP4.20
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.20
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,5-dimethylphenoxy)acetate
CID 19178313
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 6172571) is [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is VGWVCPNBTZJWHE-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-28-20-13-17(9-10-19(20)29-23(27)21-8-5-11-30-21)12-18(14-24)22(26)25-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3,(H,25,26)/b18-12-.
What are the key properties of [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6172571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).