2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C18H14F2N2O4S — CID 71903520

IUPAC2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(CSC(F)F)o1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14F2N2O4S/c19-18(20)27-10-14-3-2-13(26-14)7-11(9-21)17(23)22-12-1-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,18H,5-6,10H2,(H,22,23)
InChIKeyNAHMQRHIMWXVAS-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.05
Rot. Bonds6

About 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 71903520) has the molecular formula C18H14F2N2O4S and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID71903520
Molecular FormulaC18H14F2N2O4S
Molecular Weight392.38 g/mol
Exact Mass392.06
IUPAC Name2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(CSC(F)F)o1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14F2N2O4S/c19-18(20)27-10-14-3-2-13(26-14)7-11(9-21)17(23)22-12-1-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,18H,5-6,10H2,(H,22,23)
InChIKeyNAHMQRHIMWXVAS-UHFFFAOYSA-N
XLogP4.05
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.05
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247729
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 6213540
(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 78820192
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide
CID 97359668
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 71903520) is 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is N#CC(=Cc1ccc(CSC(F)F)o1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is NAHMQRHIMWXVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4S/c19-18(20)27-10-14-3-2-13(26-14)7-11(9-21)17(23)22-12-1-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,18H,5-6,10H2,(H,22,23).
What are the key properties of 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 392.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 71903520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).