[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate

C25H25NO3S — CID 174717450

IUPAC[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
SMILESCCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H25NO3S/c1-2-3-4-8-11-23(26-29-25(28)21-9-6-5-7-10-21)24(27)20-14-12-19(13-15-20)22-16-17-30-18-22/h5-7,9-10,12-18H,2-4,8,11H2,1H3
InChIKeyAUFXSBQKMZVUPR-UHFFFAOYSA-N
MW419.55 g/mol
LogP6.78
Rot. Bonds10

About [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate

[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate (PubChem CID 174717450) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
PubChem CID174717450
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
SMILESCCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H25NO3S/c1-2-3-4-8-11-23(26-29-25(28)21-9-6-5-7-10-21)24(27)20-14-12-19(13-15-20)22-16-17-30-18-22/h5-7,9-10,12-18H,2-4,8,11H2,1H3
InChIKeyAUFXSBQKMZVUPR-UHFFFAOYSA-N
XLogP6.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate with MolForge

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Related Compounds

[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 155002677
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908

Frequently Asked Questions

What is the IUPAC name of [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate?
The IUPAC name of [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate (CID 174717450) is [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate.
What is the SMILES notation for [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate?
The canonical SMILES for [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate is CCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate?
The InChIKey is AUFXSBQKMZVUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-2-3-4-8-11-23(26-29-25(28)21-9-6-5-7-10-21)24(27)20-14-12-19(13-15-20)22-16-17-30-18-22/h5-7,9-10,12-18H,2-4,8,11H2,1H3.
What are the key properties of [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate?
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate has a molecular weight of 419.55 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate is sourced from PubChem (CID 174717450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).