ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C21H20N2O6S — CID 11947557

IUPACethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C21H20N2O6S/c1-2-28-21(25)15-5-3-14(4-6-15)19-8-7-18(29-19)11-16(12-22)20(24)23-17-9-10-30(26,27)13-17/h3-8,11,17H,2,9-10,13H2,1H3,(H,23,24)/b16-11-
InChIKeyAPIPMANLXNWRGZ-WJDWOHSUSA-N
MW428.47 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 11947557) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID11947557
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Nameethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C21H20N2O6S/c1-2-28-21(25)15-5-3-14(4-6-15)19-8-7-18(29-19)11-16(12-22)20(24)23-17-9-10-30(26,27)13-17/h3-8,11,17H,2,9-10,13H2,1H3,(H,23,24)/b16-11-
InChIKeyAPIPMANLXNWRGZ-WJDWOHSUSA-N
XLogP2.33
TPSA126.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.33
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 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[5-(4-acetylphenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615310
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
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
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 11947557) is ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is APIPMANLXNWRGZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-2-28-21(25)15-5-3-14(4-6-15)19-8-7-18(29-19)11-16(12-22)20(24)23-17-9-10-30(26,27)13-17/h3-8,11,17H,2,9-10,13H2,1H3,(H,23,24)/b16-11-.
What are the key properties of ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 428.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 11947557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).