(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one

C23H28F2N2OS — CID 165143255

IUPAC(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one
SMILESC=C/C(=C\C(=C/C)NC(=C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2)C(C)(F)F
InChIInChI=1S/C23H28F2N2OS/c1-7-15(4)22(28)27-11-10-19-20(14-29-21(19)13-27)16(5)26-18(9-3)12-17(8-2)23(6,24)25/h7-9,12,14,26H,2,5,10-11,13H2,1,3-4,6H3/b15-7+,17-12+,18-9+
InChIKeySXTHKGMUTMTGTC-OXZOVMDSSA-N
MW418.55 g/mol
LogP5.83
Rot. Bonds7

About (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one

(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one (PubChem CID 165143255) has the molecular formula C23H28F2N2OS and a molecular weight of 418.55 g/mol. Its IUPAC name is (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one
PubChem CID165143255
Molecular FormulaC23H28F2N2OS
Molecular Weight418.55 g/mol
Exact Mass418.19
IUPAC Name(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one
SMILESC=C/C(=C\C(=C/C)NC(=C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2)C(C)(F)F
InChIInChI=1S/C23H28F2N2OS/c1-7-15(4)22(28)27-11-10-19-20(14-29-21(19)13-27)16(5)26-18(9-3)12-17(8-2)23(6,24)25/h7-9,12,14,26H,2,5,10-11,13H2,1,3-4,6H3/b15-7+,17-12+,18-9+
InChIKeySXTHKGMUTMTGTC-OXZOVMDSSA-N
XLogP5.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one (CID 165143255) is (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one is C=C/C(=C\C(=C/C)NC(=C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2)C(C)(F)F.
What is the InChIKey of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one?
The InChIKey is SXTHKGMUTMTGTC-OXZOVMDSSA-N. The full InChI is InChI=1S/C23H28F2N2OS/c1-7-15(4)22(28)27-11-10-19-20(14-29-21(19)13-27)16(5)26-18(9-3)12-17(8-2)23(6,24)25/h7-9,12,14,26H,2,5,10-11,13H2,1,3-4,6H3/b15-7+,17-12+,18-9+.
What are the key properties of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one?
(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one has a molecular weight of 418.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one is sourced from PubChem (CID 165143255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).