(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C13H13IN2O3 — CID 1117826

IUPAC(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(I)o1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H13IN2O3/c14-12-4-3-10(19-12)6-9(7-15)13(17)16-8-11-2-1-5-18-11/h3-4,6,11H,1-2,5,8H2,(H,16,17)/b9-6+/t11-/m0/s1
InChIKeyPRDJFEBAGQYXOE-LAHYYIKRSA-N
MW372.16 g/mol
LogP2.09
Rot. Bonds4

About (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 1117826) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID1117826
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(I)o1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H13IN2O3/c14-12-4-3-10(19-12)6-9(7-15)13(17)16-8-11-2-1-5-18-11/h3-4,6,11H,1-2,5,8H2,(H,16,17)/b9-6+/t11-/m0/s1
InChIKeyPRDJFEBAGQYXOE-LAHYYIKRSA-N
XLogP2.09
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 842358
(E)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 9247455
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3128896
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 6384496
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 1117826) is (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1ccc(I)o1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is PRDJFEBAGQYXOE-LAHYYIKRSA-N. The full InChI is InChI=1S/C13H13IN2O3/c14-12-4-3-10(19-12)6-9(7-15)13(17)16-8-11-2-1-5-18-11/h3-4,6,11H,1-2,5,8H2,(H,16,17)/b9-6+/t11-/m0/s1.
What are the key properties of (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 372.16 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 1117826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).