[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate

C23H25NO4S — CID 10982500

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate
SMILESC=C=C(C(OC(C)=O)c1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO4S/c1-6-20(21(27-17(2)25)18-13-9-7-10-14-18)24(22(26)28-23(3,4)5)29-19-15-11-8-12-16-19/h7-16,21H,1H2,2-5H3
InChIKeyZSARYUMKXPUKKS-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.90
Rot. Bonds6

About [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate

[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate (PubChem CID 10982500) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate
PubChem CID10982500
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate
SMILESC=C=C(C(OC(C)=O)c1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO4S/c1-6-20(21(27-17(2)25)18-13-9-7-10-14-18)24(22(26)28-23(3,4)5)29-19-15-11-8-12-16-19/h7-16,21H,1H2,2-5H3
InChIKeyZSARYUMKXPUKKS-UHFFFAOYSA-N
XLogP5.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate (CID 10982500) is [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate is C=C=C(C(OC(C)=O)c1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate?
The InChIKey is ZSARYUMKXPUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-6-20(21(27-17(2)25)18-13-9-7-10-14-18)24(22(26)28-23(3,4)5)29-19-15-11-8-12-16-19/h7-16,21H,1H2,2-5H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate?
[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate has a molecular weight of 411.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylbuta-2,3-dienyl] acetate is sourced from PubChem (CID 10982500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).