[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate

C24H28FNO5S2 — CID 18768689

IUPAC[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C(=C(\C(=O)N(C)CC(C)(C)S)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H28FNO5S2/c1-16(27)31-14-21(17-8-12-20(13-9-17)33(5,29)30)22(18-6-10-19(25)11-7-18)23(28)26(4)15-24(2,3)32/h6-13,32H,14-15H2,1-5H3/b22-21+
InChIKeyBCRKPTWOZCJPNG-QURGRASLSA-N
MW493.62 g/mol
LogP3.87
Rot. Bonds8

About [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate

[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate (PubChem CID 18768689) has the molecular formula C24H28FNO5S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
PubChem CID18768689
Molecular FormulaC24H28FNO5S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC Name[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C(=C(\C(=O)N(C)CC(C)(C)S)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H28FNO5S2/c1-16(27)31-14-21(17-8-12-20(13-9-17)33(5,29)30)22(18-6-10-19(25)11-7-18)23(28)26(4)15-24(2,3)32/h6-13,32H,14-15H2,1-5H3/b22-21+
InChIKeyBCRKPTWOZCJPNG-QURGRASLSA-N
XLogP3.87
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate (CID 18768689) is [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate is CC(=O)OC/C(=C(\C(=O)N(C)CC(C)(C)S)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The InChIKey is BCRKPTWOZCJPNG-QURGRASLSA-N. The full InChI is InChI=1S/C24H28FNO5S2/c1-16(27)31-14-21(17-8-12-20(13-9-17)33(5,29)30)22(18-6-10-19(25)11-7-18)23(28)26(4)15-24(2,3)32/h6-13,32H,14-15H2,1-5H3/b22-21+.
What are the key properties of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate has a molecular weight of 493.62 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 18768689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).