[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate

C26H31NO3S — CID 118902049

IUPAC[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
SMILESCCCCCCCC(=O)O/N=C(\CC1CC1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H31NO3S/c1-2-3-4-5-9-12-25(28)30-27-24(19-20-13-14-20)26(29)21-15-17-23(18-16-21)31-22-10-7-6-8-11-22/h6-8,10-11,15-18,20H,2-5,9,12-14,19H2,1H3/b27-24+
InChIKeyFZVKWJHCJAFDAE-SOYKGTTHSA-N
MW437.61 g/mol
LogP7.08
Rot. Bonds13

About [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate

[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate (PubChem CID 118902049) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate.

Molecular Properties

Compound Name[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
PubChem CID118902049
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
SMILESCCCCCCCC(=O)O/N=C(\CC1CC1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H31NO3S/c1-2-3-4-5-9-12-25(28)30-27-24(19-20-13-14-20)26(29)21-15-17-23(18-16-21)31-22-10-7-6-8-11-22/h6-8,10-11,15-18,20H,2-5,9,12-14,19H2,1H3/b27-24+
InChIKeyFZVKWJHCJAFDAE-SOYKGTTHSA-N
XLogP7.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 57.08
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 [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
CID 143968424
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 172984573
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 118902042

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?
The IUPAC name of [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate (CID 118902049) is [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate.
What is the SMILES notation for [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?
The canonical SMILES for [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate is CCCCCCCC(=O)O/N=C(\CC1CC1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?
The InChIKey is FZVKWJHCJAFDAE-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-2-3-4-5-9-12-25(28)30-27-24(19-20-13-14-20)26(29)21-15-17-23(18-16-21)31-22-10-7-6-8-11-22/h6-8,10-11,15-18,20H,2-5,9,12-14,19H2,1H3/b27-24+.
What are the key properties of [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate has a molecular weight of 437.61 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate is sourced from PubChem (CID 118902049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).