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

C24H27NO4S — CID 134935059

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate
SMILESCC=C=C(C(OC(C)=O)c1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27NO4S/c1-6-13-21(22(28-18(2)26)19-14-9-7-10-15-19)25(23(27)29-24(3,4)5)30-20-16-11-8-12-17-20/h6-12,14-17,22H,1-5H3
InChIKeyFGTIZCKUWFKAML-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.29
Rot. Bonds6

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

[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate (PubChem CID 134935059) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate
PubChem CID134935059
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate
SMILESCC=C=C(C(OC(C)=O)c1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27NO4S/c1-6-13-21(22(28-18(2)26)19-14-9-7-10-15-19)25(23(27)29-24(3,4)5)30-20-16-11-8-12-17-20/h6-12,14-17,22H,1-5H3
InChIKeyFGTIZCKUWFKAML-UHFFFAOYSA-N
XLogP6.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.29
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-phenylpenta-2,3-dienyl] acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate (CID 134935059) is [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate is CC=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-phenylpenta-2,3-dienyl] acetate?
The InChIKey is FGTIZCKUWFKAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-6-13-21(22(28-18(2)26)19-14-9-7-10-15-19)25(23(27)29-24(3,4)5)30-20-16-11-8-12-17-20/h6-12,14-17,22H,1-5H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate?
[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]-1-phenylpenta-2,3-dienyl] acetate has a molecular weight of 425.55 g/mol, XLogP of 6.29, 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-phenylpenta-2,3-dienyl] acetate is sourced from PubChem (CID 134935059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).