[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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Related Compounds

[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
CID 91374265
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500717
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate
CID 91607572
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439

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).