(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide

C18H16N2O3 — CID 98548768

IUPAC(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide
SMILESCc1cccc(NC(=O)[C@@H](C#N)C(=O)/C=C\c2ccc(C)o2)c1
InChIInChI=1S/C18H16N2O3/c1-12-4-3-5-14(10-12)20-18(22)16(11-19)17(21)9-8-15-7-6-13(2)23-15/h3-10,16H,1-2H3,(H,20,22)/b9-8-/t16-/m0/s1
InChIKeyODDVHXJQMOTWGR-QWGSZXSUSA-N
MW308.34 g/mol
LogP3.26
Rot. Bonds5

About (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide

(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide (PubChem CID 98548768) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide.

Molecular Properties

Compound Name(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide
PubChem CID98548768
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide
SMILESCc1cccc(NC(=O)[C@@H](C#N)C(=O)/C=C\c2ccc(C)o2)c1
InChIInChI=1S/C18H16N2O3/c1-12-4-3-5-14(10-12)20-18(22)16(11-19)17(21)9-8-15-7-6-13(2)23-15/h3-10,16H,1-2H3,(H,20,22)/b9-8-/t16-/m0/s1
InChIKeyODDVHXJQMOTWGR-QWGSZXSUSA-N
XLogP3.26
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide
CID 47052883
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
CID 98450088
(E)-N-(3-hydroxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 78783838
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 122133150
(E)-3-(5-methylfuran-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 24632271
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 56796628
(E)-3-(5-methylfuran-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 2665588
2-cyano-N-(3-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 76885729

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide?
The IUPAC name of (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide (CID 98548768) is (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide.
What is the SMILES notation for (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide?
The canonical SMILES for (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide is Cc1cccc(NC(=O)[C@@H](C#N)C(=O)/C=C\c2ccc(C)o2)c1.
What is the InChIKey of (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide?
The InChIKey is ODDVHXJQMOTWGR-QWGSZXSUSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-4-3-5-14(10-12)20-18(22)16(11-19)17(21)9-8-15-7-6-13(2)23-15/h3-10,16H,1-2H3,(H,20,22)/b9-8-/t16-/m0/s1.
What are the key properties of (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide?
(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide has a molecular weight of 308.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide is sourced from PubChem (CID 98548768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).