(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

C37H46F3N3O2S — CID 165143267

IUPAC(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
SMILESC/C=C\C=C/C(C)=C(C)C.C=C(Nc1cc(CN2CC3CC2CO3)cc(C(F)(F)F)c1)c1csc2c1CCN(C(=O)/C(C)=C/C)C2
InChIInChI=1S/C27H30F3N3O2S.C10H16/c1-4-16(2)26(34)32-6-5-23-24(15-36-25(23)13-32)17(3)31-20-8-18(7-19(9-20)27(28,29)30)11-33-12-22-10-21(33)14-35-22;1-5-6-7-8-10(4)9(2)3/h4,7-9,15,21-22,31H,3,5-6,10-14H2,1-2H3;5-8H,1-4H3/b16-4+;6-5-,8-7-
InChIKeyWJCVSCDXJVCWFJ-FELLTPBZSA-N
MW653.86 g/mol
LogP9.15
Rot. Bonds8

About (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (PubChem CID 165143267) has the molecular formula C37H46F3N3O2S and a molecular weight of 653.86 g/mol. Its IUPAC name is (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.

Molecular Properties

Compound Name(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
PubChem CID165143267
Molecular FormulaC37H46F3N3O2S
Molecular Weight653.86 g/mol
Exact Mass653.33
IUPAC Name(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
SMILESC/C=C\C=C/C(C)=C(C)C.C=C(Nc1cc(CN2CC3CC2CO3)cc(C(F)(F)F)c1)c1csc2c1CCN(C(=O)/C(C)=C/C)C2
InChIInChI=1S/C27H30F3N3O2S.C10H16/c1-4-16(2)26(34)32-6-5-23-24(15-36-25(23)13-32)17(3)31-20-8-18(7-19(9-20)27(28,29)30)11-33-12-22-10-21(33)14-35-22;1-5-6-7-8-10(4)9(2)3/h4,7-9,15,21-22,31H,3,5-6,10-14H2,1-2H3;5-8H,1-4H3/b16-4+;6-5-,8-7-
InChIKeyWJCVSCDXJVCWFJ-FELLTPBZSA-N
XLogP9.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one with MolForge

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Related Compounds

(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;N-[3-ethyl-5-(trifluoromethyl)phenyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;N-methyl-N-propylpropan-1-amine;propane
CID 165143562
2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143489
3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 174186112
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-6-(5-methylimidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 172516966
5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine
CID 165143568
N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 165143402
N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165142953
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-6-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 171730170
N-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-6-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165142847
6-(pyridin-3-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165142951
6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl chloride
CID 82341872
tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 170560732

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
The IUPAC name of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (CID 165143267) is (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.
What is the SMILES notation for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
The canonical SMILES for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is C/C=C\C=C/C(C)=C(C)C.C=C(Nc1cc(CN2CC3CC2CO3)cc(C(F)(F)F)c1)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.
What is the InChIKey of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
The InChIKey is WJCVSCDXJVCWFJ-FELLTPBZSA-N. The full InChI is InChI=1S/C27H30F3N3O2S.C10H16/c1-4-16(2)26(34)32-6-5-23-24(15-36-25(23)13-32)17(3)31-20-8-18(7-19(9-20)27(28,29)30)11-33-12-22-10-21(33)14-35-22;1-5-6-7-8-10(4)9(2)3/h4,7-9,15,21-22,31H,3,5-6,10-14H2,1-2H3;5-8H,1-4H3/b16-4+;6-5-,8-7-.
What are the key properties of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one has a molecular weight of 653.86 g/mol, XLogP of 9.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;(E)-2-methyl-1-[3-[1-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is sourced from PubChem (CID 165143267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).