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

C18H15BrN2O4S — CID 3583813

IUPAC3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc(Br)c2)o1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H15BrN2O4S/c19-14-3-1-2-12(8-14)17-5-4-16(25-17)9-13(10-20)18(22)21-15-6-7-26(23,24)11-15/h1-5,8-9,15H,6-7,11H2,(H,21,22)
InChIKeyURAFBPOUDKQEHT-UHFFFAOYSA-N
MW435.30 g/mol
LogP2.92
Rot. Bonds4

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

3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 3583813) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID3583813
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc(Br)c2)o1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H15BrN2O4S/c19-14-3-1-2-12(8-14)17-5-4-16(25-17)9-13(10-20)18(22)21-15-6-7-26(23,24)11-15/h1-5,8-9,15H,6-7,11H2,(H,21,22)
InChIKeyURAFBPOUDKQEHT-UHFFFAOYSA-N
XLogP2.92
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
(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-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259129
ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 11947557
(Z)-3-[5-(3-bromophenyl)furan-2-yl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239072
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 126005706
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 3583813) is 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is N#CC(=Cc1ccc(-c2cccc(Br)c2)o1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is URAFBPOUDKQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c19-14-3-1-2-12(8-14)17-5-4-16(25-17)9-13(10-20)18(22)21-15-6-7-26(23,24)11-15/h1-5,8-9,15H,6-7,11H2,(H,21,22).
What are the key properties of 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 435.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 3583813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).