[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate

C23H25NO3S — CID 123213751

IUPAC[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(CCC1CCCC1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H25NO3S/c1-17(25)27-24-22(16-11-18-7-5-6-8-18)23(26)19-12-14-21(15-13-19)28-20-9-3-2-4-10-20/h2-4,9-10,12-15,18H,5-8,11,16H2,1H3
InChIKeySFAUMLDFJSYGHK-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.91
Rot. Bonds8

About [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate

[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate (PubChem CID 123213751) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
PubChem CID123213751
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(CCC1CCCC1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H25NO3S/c1-17(25)27-24-22(16-11-18-7-5-6-8-18)23(26)19-12-14-21(15-13-19)28-20-9-3-2-4-10-20/h2-4,9-10,12-15,18H,5-8,11,16H2,1H3
InChIKeySFAUMLDFJSYGHK-UHFFFAOYSA-N
XLogP5.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate 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)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 118902042
[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 130271916
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
CID 175975963
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902051
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 59207486
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate
CID 145280987
[(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

Frequently Asked Questions

What is the IUPAC name of [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
The IUPAC name of [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate (CID 123213751) is [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate.
What is the SMILES notation for [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
The canonical SMILES for [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate is CC(=O)ON=C(CCC1CCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
The InChIKey is SFAUMLDFJSYGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-17(25)27-24-22(16-11-18-7-5-6-8-18)23(26)19-12-14-21(15-13-19)28-20-9-3-2-4-10-20/h2-4,9-10,12-15,18H,5-8,11,16H2,1H3.
What are the key properties of [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate has a molecular weight of 395.52 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate is sourced from PubChem (CID 123213751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).