[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate

C26H21NO3S — CID 123737509

IUPAC[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(CCC#Cc1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H21NO3S/c1-20(28)30-27-25(15-9-8-12-21-10-4-2-5-11-21)26(29)22-16-18-24(19-17-22)31-23-13-6-3-7-14-23/h2-7,10-11,13-14,16-19H,9,15H2,1H3
InChIKeyFUCYEDLNNOIQDS-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.77
Rot. Bonds7

About [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate

[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate (PubChem CID 123737509) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
PubChem CID123737509
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(CCC#Cc1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H21NO3S/c1-20(28)30-27-25(15-9-8-12-21-10-4-2-5-11-21)26(29)22-16-18-24(19-17-22)31-23-13-6-3-7-14-23/h2-7,10-11,13-14,16-19H,9,15H2,1H3
InChIKeyFUCYEDLNNOIQDS-UHFFFAOYSA-N
XLogP5.77
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[(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)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 118902042
[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate
CID 172988851
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate
CID 156861627
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 174977486

Frequently Asked Questions

What is the IUPAC name of [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate?
The IUPAC name of [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate (CID 123737509) is [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate?
The canonical SMILES for [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate is CC(=O)ON=C(CCC#Cc1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate?
The InChIKey is FUCYEDLNNOIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-20(28)30-27-25(15-9-8-12-21-10-4-2-5-11-21)26(29)22-16-18-24(19-17-22)31-23-13-6-3-7-14-23/h2-7,10-11,13-14,16-19H,9,15H2,1H3.
What are the key properties of [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate?
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate has a molecular weight of 427.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate is sourced from PubChem (CID 123737509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).