(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide

C20H15F3N4O2S — CID 51138287

IUPAC(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(N)=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C20H15F3N4O2S/c1-11-5-17(20(21,22)23)27-19(15(11)9-25)30-10-14-7-12(3-4-16(14)29-2)6-13(8-24)18(26)28/h3-7H,10H2,1-2H3,(H2,26,28)/b13-6+
InChIKeySBNZJEBTVJSMBF-AWNIVKPZSA-N
MW432.43 g/mol
LogP3.97
Rot. Bonds6

About (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide

(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 51138287) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide
PubChem CID51138287
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(N)=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C20H15F3N4O2S/c1-11-5-17(20(21,22)23)27-19(15(11)9-25)30-10-14-7-12(3-4-16(14)29-2)6-13(8-24)18(26)28/h3-7H,10H2,1-2H3,(H2,26,28)/b13-6+
InChIKeySBNZJEBTVJSMBF-AWNIVKPZSA-N
XLogP3.97
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.97
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

2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19570968
2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 3567864
2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19550971
2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19571178
2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19544467
2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19546390
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441847
2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19561194
6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 19565006
2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19559031
trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439495

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide (CID 51138287) is (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(N)=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SBNZJEBTVJSMBF-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-11-5-17(20(21,22)23)27-19(15(11)9-25)30-10-14-7-12(3-4-16(14)29-2)6-13(8-24)18(26)28/h3-7H,10H2,1-2H3,(H2,26,28)/b13-6+.
What are the key properties of (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide?
(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 432.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 51138287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).