(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C20H18N2O5S — CID 44615310

IUPAC(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C20H18N2O5S/c1-13(23)14-2-4-15(5-3-14)19-7-6-18(27-19)10-16(11-21)20(24)22-17-8-9-28(25,26)12-17/h2-7,10,17H,8-9,12H2,1H3,(H,22,24)/b16-10+
InChIKeyFRDOMBXSDSLOCO-MHWRWJLKSA-N
MW398.44 g/mol
LogP2.36
Rot. Bonds5

About (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 44615310) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID44615310
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C20H18N2O5S/c1-13(23)14-2-4-15(5-3-14)19-7-6-18(27-19)10-16(11-21)20(24)22-17-8-9-28(25,26)12-17/h2-7,10,17H,8-9,12H2,1H3,(H,22,24)/b16-10+
InChIKeyFRDOMBXSDSLOCO-MHWRWJLKSA-N
XLogP2.36
TPSA117.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.36
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'}

Analyze (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 11947557
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3583813
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34258996
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259129
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 782487
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 44615442
methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126120765

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 44615310) is (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is FRDOMBXSDSLOCO-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-13(23)14-2-4-15(5-3-14)19-7-6-18(27-19)10-16(11-21)20(24)22-17-8-9-28(25,26)12-17/h2-7,10,17H,8-9,12H2,1H3,(H,22,24)/b16-10+.
What are the key properties of (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 398.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 44615310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).