(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one

C25H24N2O2S2 — CID 144688723

IUPAC(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
SMILESCS/C(=C\C(C)=O)Nc1cccc2c(N/C(=C/C(=O)c3ccccc3)SC)cccc12
InChIInChI=1S/C25H24N2O2S2/c1-17(28)15-24(30-2)26-21-13-7-12-20-19(21)11-8-14-22(20)27-25(31-3)16-23(29)18-9-5-4-6-10-18/h4-16,26-27H,1-3H3/b24-15-,25-16-
InChIKeyVLSWKHQDSRTTJU-URXAUHHJSA-N
MW448.61 g/mol
LogP6.54
Rot. Bonds9

About (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one

(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one (PubChem CID 144688723) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
PubChem CID144688723
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC Name(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
SMILESCS/C(=C\C(C)=O)Nc1cccc2c(N/C(=C/C(=O)c3ccccc3)SC)cccc12
InChIInChI=1S/C25H24N2O2S2/c1-17(28)15-24(30-2)26-21-13-7-12-20-19(21)11-8-14-22(20)27-25(31-3)16-23(29)18-9-5-4-6-10-18/h4-16,26-27H,1-3H3/b24-15-,25-16-
InChIKeyVLSWKHQDSRTTJU-URXAUHHJSA-N
XLogP6.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one with MolForge

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Related Compounds

(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one
CID 11001367
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917
ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate
CID 134923099
ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one
CID 143582101
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
CID 68712042
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
4-phenylpent-3-en-2-one
CID 594380

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one?
The IUPAC name of (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one (CID 144688723) is (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one.
What is the SMILES notation for (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one?
The canonical SMILES for (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one is CS/C(=C\C(C)=O)Nc1cccc2c(N/C(=C/C(=O)c3ccccc3)SC)cccc12.
What is the InChIKey of (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one?
The InChIKey is VLSWKHQDSRTTJU-URXAUHHJSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-17(28)15-24(30-2)26-21-13-7-12-20-19(21)11-8-14-22(20)27-25(31-3)16-23(29)18-9-5-4-6-10-18/h4-16,26-27H,1-3H3/b24-15-,25-16-.
What are the key properties of (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one?
(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one has a molecular weight of 448.61 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one is sourced from PubChem (CID 144688723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).