(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

C19H16F2N2O2S — CID 9247276

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C19H16F2N2O2S/c1-11-8-16(11)17-7-4-14(25-17)9-12(10-22)18(24)23-13-2-5-15(6-3-13)26-19(20)21/h2-7,9,11,16,19H,8H2,1H3,(H,23,24)/b12-9+/t11-,16+/m1/s1
InChIKeyPBUNKMGKHMQVBM-PIQUAJRNSA-N
MW374.41 g/mol
LogP5.26
Rot. Bonds6

About (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (PubChem CID 9247276) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
PubChem CID9247276
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C19H16F2N2O2S/c1-11-8-16(11)17-7-4-14(25-17)9-12(10-22)18(24)23-13-2-5-15(6-3-13)26-19(20)21/h2-7,9,11,16,19H,8H2,1H3,(H,23,24)/b12-9+/t11-,16+/m1/s1
InChIKeyPBUNKMGKHMQVBM-PIQUAJRNSA-N
XLogP5.26
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247277
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 9247639
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 2094524
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247729
2-cyano-N-(2-fluorophenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 3798411
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247297
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247359
(E)-2-cyano-N-cyclopropyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247343
(E)-2-cyano-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247241
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (CID 9247276) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is C[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)o1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The InChIKey is PBUNKMGKHMQVBM-PIQUAJRNSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-11-8-16(11)17-7-4-14(25-17)9-12(10-22)18(24)23-13-2-5-15(6-3-13)26-19(20)21/h2-7,9,11,16,19H,8H2,1H3,(H,23,24)/b12-9+/t11-,16+/m1/s1.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide has a molecular weight of 374.41 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 9247276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).