(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide

C20H12BrN3O3S — CID 17280923

IUPAC(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2ccc(Br)cc2)o1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C20H12BrN3O3S/c21-15-1-3-16(4-2-15)26-12-18-6-5-17(27-18)9-14(11-23)19(25)24-20-13(10-22)7-8-28-20/h1-9H,12H2,(H,24,25)/b14-9+
InChIKeyLFQTXAJBCQQZIB-NTEUORMPSA-N
MW454.31 g/mol
LogP5.10
Rot. Bonds6

About (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide

(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide (PubChem CID 17280923) has the molecular formula C20H12BrN3O3S and a molecular weight of 454.31 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide
PubChem CID17280923
Molecular FormulaC20H12BrN3O3S
Molecular Weight454.31 g/mol
Exact Mass452.98
IUPAC Name(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2ccc(Br)cc2)o1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C20H12BrN3O3S/c21-15-1-3-16(4-2-15)26-12-18-6-5-17(27-18)9-14(11-23)19(25)24-20-13(10-22)7-8-28-20/h1-9H,12H2,(H,24,25)/b14-9+
InChIKeyLFQTXAJBCQQZIB-NTEUORMPSA-N
XLogP5.10
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.10
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'}

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Related Compounds

(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
CID 17280922
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 17280419
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 17383158
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17270038
methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
CID 51138289
ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate
CID 4771162
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
(E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 17380784
2-(4-bromoanilino)-N-(3-cyanothiophen-2-yl)acetamide
CID 17428824
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7742987

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide (CID 17280923) is (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(COc2ccc(Br)cc2)o1)C(=O)Nc1sccc1C#N.
What is the InChIKey of (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide?
The InChIKey is LFQTXAJBCQQZIB-NTEUORMPSA-N. The full InChI is InChI=1S/C20H12BrN3O3S/c21-15-1-3-16(4-2-15)26-12-18-6-5-17(27-18)9-14(11-23)19(25)24-20-13(10-22)7-8-28-20/h1-9H,12H2,(H,24,25)/b14-9+.
What are the key properties of (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide?
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide has a molecular weight of 454.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 17280923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).