(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide

C20H10Cl3N3O3S — CID 17280922

IUPAC(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C20H10Cl3N3O3S/c21-13-6-16(22)18(17(23)7-13)28-10-15-2-1-14(29-15)5-12(9-25)19(27)26-20-11(8-24)3-4-30-20/h1-7H,10H2,(H,26,27)/b12-5+
InChIKeyUXWAUAHJSPGWOA-LFYBBSHMSA-N
MW478.74 g/mol
LogP6.30
Rot. Bonds6

About (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide

(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide (PubChem CID 17280922) has the molecular formula C20H10Cl3N3O3S and a molecular weight of 478.74 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
PubChem CID17280922
Molecular FormulaC20H10Cl3N3O3S
Molecular Weight478.74 g/mol
Exact Mass476.95
IUPAC Name(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C20H10Cl3N3O3S/c21-13-6-16(22)18(17(23)7-13)28-10-15-2-1-14(29-15)5-12(9-25)19(27)26-20-11(8-24)3-4-30-20/h1-7H,10H2,(H,26,27)/b12-5+
InChIKeyUXWAUAHJSPGWOA-LFYBBSHMSA-N
XLogP6.30
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 56.30
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)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide
CID 17280923
(Z)-2-cyano-N-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
CID 51064391
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 17280419
methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
CID 51138289
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
N-(3-cyanothiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2970423
(E)-1-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558842
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17270038
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17266404
methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126045704
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250187
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863619

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide (CID 17280922) is (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)C(=O)Nc1sccc1C#N.
What is the InChIKey of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide?
The InChIKey is UXWAUAHJSPGWOA-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H10Cl3N3O3S/c21-13-6-16(22)18(17(23)7-13)28-10-15-2-1-14(29-15)5-12(9-25)19(27)26-20-11(8-24)3-4-30-20/h1-7H,10H2,(H,26,27)/b12-5+.
What are the key properties of (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide has a molecular weight of 478.74 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17280922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).