(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

C22H16F2N2O2S — CID 18226576

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C(\C#N)C(=O)Nc3ccc(SC(F)F)cc3)ccc2c1
InChIInChI=1S/C22H16F2N2O2S/c1-28-19-7-4-15-10-14(2-3-16(15)12-19)11-17(13-25)21(27)26-18-5-8-20(9-6-18)29-22(23)24/h2-12,22H,1H3,(H,26,27)/b17-11+
InChIKeyVIYVZBHPBCZVTQ-GZTJUZNOSA-N
MW410.45 g/mol
LogP5.71
Rot. Bonds6

About (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (PubChem CID 18226576) has the molecular formula C22H16F2N2O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
PubChem CID18226576
Molecular FormulaC22H16F2N2O2S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C(\C#N)C(=O)Nc3ccc(SC(F)F)cc3)ccc2c1
InChIInChI=1S/C22H16F2N2O2S/c1-28-19-7-4-15-10-14(2-3-16(15)12-19)11-17(13-25)21(27)26-18-5-8-20(9-6-18)29-22(23)24/h2-12,22H,1H3,(H,26,27)/b17-11+
InChIKeyVIYVZBHPBCZVTQ-GZTJUZNOSA-N
XLogP5.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.71
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-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 1115542
2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 2831228
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (CID 18226576) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is COc1ccc2cc(/C=C(\C#N)C(=O)Nc3ccc(SC(F)F)cc3)ccc2c1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The InChIKey is VIYVZBHPBCZVTQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H16F2N2O2S/c1-28-19-7-4-15-10-14(2-3-16(15)12-19)11-17(13-25)21(27)26-18-5-8-20(9-6-18)29-22(23)24/h2-12,22H,1H3,(H,26,27)/b17-11+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide has a molecular weight of 410.45 g/mol, XLogP of 5.71, 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-(6-methoxynaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 18226576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).