(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

C46H74F3N3O2S — CID 165143562

IUPAC(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
SMILESC/C=C(\C)C(=O)N1CCc2c(C(=O)Nc3cc(CC)cc(C(F)(F)F)c3)csc2C1.C/C=C\C=C/C(C)=C(C)CC.CCC.CCC.CCCN(C)CCC
InChIInChI=1S/C22H23F3N2O2S.C11H18.C7H17N.2C3H8/c1-4-13(3)21(29)27-7-6-17-18(12-30-19(17)11-27)20(28)26-16-9-14(5-2)8-15(10-16)22(23,24)25;1-5-7-8-9-11(4)10(3)6-2;1-4-6-8(3)7-5-2;2*1-3-2/h4,8-10,12H,5-7,11H2,1-3H3,(H,26,28);5,7-9H,6H2,1-4H3;4-7H2,1-3H3;2*3H2,1-2H3/b13-4+;7-5-,9-8-,11-10?;;;
InChIKeyMPCZUIMQDCUSOS-QNHCFVGUSA-N
MW790.18 g/mol
LogP13.87
Rot. Bonds11

About (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

(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 (PubChem CID 165143562) has the molecular formula C46H74F3N3O2S and a molecular weight of 790.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165143562
Molecular FormulaC46H74F3N3O2S
Molecular Weight790.18 g/mol
Exact Mass789.55
IUPAC Name(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
SMILESC/C=C(\C)C(=O)N1CCc2c(C(=O)Nc3cc(CC)cc(C(F)(F)F)c3)csc2C1.C/C=C\C=C/C(C)=C(C)CC.CCC.CCC.CCCN(C)CCC
InChIInChI=1S/C22H23F3N2O2S.C11H18.C7H17N.2C3H8/c1-4-13(3)21(29)27-7-6-17-18(12-30-19(17)11-27)20(28)26-16-9-14(5-2)8-15(10-16)22(23,24)25;1-5-7-8-9-11(4)10(3)6-2;1-4-6-8(3)7-5-2;2*1-3-2/h4,8-10,12H,5-7,11H2,1-3H3,(H,26,28);5,7-9H,6H2,1-4H3;4-7H2,1-3H3;2*3H2,1-2H3/b13-4+;7-5-,9-8-,11-10?;;;
InChIKeyMPCZUIMQDCUSOS-QNHCFVGUSA-N
XLogP13.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.18
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 165143402
N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143125
tert-butyl 3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165143174
6-[(2-aminopyrimidin-5-yl)methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 171730169
6-(pyridin-3-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165142951
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(\C)C(=O)N1CCc2c(C(=O)Nc3cc(CC)cc(C(F)(F)F)c3)csc2C1.C/C=C\C=C/C(C)=C(C)CC.CCC.CCC.CCCN(C)CCC.
What is the InChIKey of (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?
The InChIKey is MPCZUIMQDCUSOS-QNHCFVGUSA-N. The full InChI is InChI=1S/C22H23F3N2O2S.C11H18.C7H17N.2C3H8/c1-4-13(3)21(29)27-7-6-17-18(12-30-19(17)11-27)20(28)26-16-9-14(5-2)8-15(10-16)22(23,24)25;1-5-7-8-9-11(4)10(3)6-2;1-4-6-8(3)7-5-2;2*1-3-2/h4,8-10,12H,5-7,11H2,1-3H3,(H,26,28);5,7-9H,6H2,1-4H3;4-7H2,1-3H3;2*3H2,1-2H3/b13-4+;7-5-,9-8-,11-10?;;;.
What are the key properties of (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?
(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 has a molecular weight of 790.18 g/mol, XLogP of 13.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165143562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).