[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate

C25H32N2O3S — CID 91167950

IUPAC[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
SMILESC=CCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C25H32N2O3S/c1-4-6-7-8-9-18-27(25(29)26-17-5-2)21-11-10-12-24(19-21)31-23-15-13-22(14-16-23)30-20(3)28/h5,10-16,19H,2,4,6-9,17-18H2,1,3H3,(H,26,29)
InChIKeyAEXWBJONPJLQIM-UHFFFAOYSA-N
MW440.61 g/mol
LogP6.44
Rot. Bonds12

About [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate

[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate (PubChem CID 91167950) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
PubChem CID91167950
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
SMILESC=CCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C25H32N2O3S/c1-4-6-7-8-9-18-27(25(29)26-17-5-2)21-11-10-12-24(19-21)31-23-15-13-22(14-16-23)30-20(3)28/h5,10-16,19H,2,4,6-9,17-18H2,1,3H3,(H,26,29)
InChIKeyAEXWBJONPJLQIM-UHFFFAOYSA-N
XLogP6.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The IUPAC name of [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate (CID 91167950) is [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate.
What is the SMILES notation for [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The canonical SMILES for [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate is C=CCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The InChIKey is AEXWBJONPJLQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-4-6-7-8-9-18-27(25(29)26-17-5-2)21-11-10-12-24(19-21)31-23-15-13-22(14-16-23)30-20(3)28/h5,10-16,19H,2,4,6-9,17-18H2,1,3H3,(H,26,29).
What are the key properties of [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate has a molecular weight of 440.61 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate is sourced from PubChem (CID 91167950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).