N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide

C20H18F7N3O2S — CID 29037709

IUPACN-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
SMILESC/C(=N/NC(=O)c1csc(C(C)C)c1)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F7N3O2S/c1-10(2)15-8-13(9-33-15)16(31)30-29-11(3)12-4-6-14(7-5-12)28-17(32)18(21,22)19(23,24)20(25,26)27/h4-10H,1-3H3,(H,28,32)(H,30,31)/b29-11-
InChIKeyBJJBNRQFFCJMTO-KYMQWJLESA-N
MW497.44 g/mol
LogP5.80
Rot. Bonds7

About N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide

N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 29037709) has the molecular formula C20H18F7N3O2S and a molecular weight of 497.44 g/mol. Its IUPAC name is N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID29037709
Molecular FormulaC20H18F7N3O2S
Molecular Weight497.44 g/mol
Exact Mass497.10
IUPAC NameN-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
SMILESC/C(=N/NC(=O)c1csc(C(C)C)c1)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F7N3O2S/c1-10(2)15-8-13(9-33-15)16(31)30-29-11(3)12-4-6-14(7-5-12)28-17(32)18(21,22)19(23,24)20(25,26)27/h4-10H,1-3H3,(H,28,32)(H,30,31)/b29-11-
InChIKeyBJJBNRQFFCJMTO-KYMQWJLESA-N
XLogP5.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid
CID 27522223
N-[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 17310997
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4061369
4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3413334
4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 17337873
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 6091313
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
N-[(Z)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxynaphthalene-1-carboxamide
CID 28692623
2-methoxy-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6084116
3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6285888
N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6949118

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide (CID 29037709) is N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide is C/C(=N/NC(=O)c1csc(C(C)C)c1)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is BJJBNRQFFCJMTO-KYMQWJLESA-N. The full InChI is InChI=1S/C20H18F7N3O2S/c1-10(2)15-8-13(9-33-15)16(31)30-29-11(3)12-4-6-14(7-5-12)28-17(32)18(21,22)19(23,24)20(25,26)27/h4-10H,1-3H3,(H,28,32)(H,30,31)/b29-11-.
What are the key properties of N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 497.44 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 29037709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).