ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate

C25H34N2O3S — CID 10049016

IUPACethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCNC(=O)N(CCCC)c1ccc(Sc2cccc(CC(=O)OCC)c2)cc1
InChIInChI=1S/C25H34N2O3S/c1-4-7-16-26-25(29)27(17-8-5-2)21-12-14-22(15-13-21)31-23-11-9-10-20(18-23)19-24(28)30-6-3/h9-15,18H,4-8,16-17,19H2,1-3H3,(H,26,29)
InChIKeyQXYQGBQWHNGIQK-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.06
Rot. Bonds12

About ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate (PubChem CID 10049016) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
PubChem CID10049016
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Nameethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCNC(=O)N(CCCC)c1ccc(Sc2cccc(CC(=O)OCC)c2)cc1
InChIInChI=1S/C25H34N2O3S/c1-4-7-16-26-25(29)27(17-8-5-2)21-12-14-22(15-13-21)31-23-11-9-10-20(18-23)19-24(28)30-6-3/h9-15,18H,4-8,16-17,19H2,1-3H3,(H,26,29)
InChIKeyQXYQGBQWHNGIQK-UHFFFAOYSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500717
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500697
ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500758
1-(3-aminopropyl)-3-butyl-1-(4-methylphenyl)urea
CID 43318692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate (CID 10049016) is ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate is CCCCNC(=O)N(CCCC)c1ccc(Sc2cccc(CC(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is QXYQGBQWHNGIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-4-7-16-26-25(29)27(17-8-5-2)21-12-14-22(15-13-21)31-23-11-9-10-20(18-23)19-24(28)30-6-3/h9-15,18H,4-8,16-17,19H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 442.63 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 10049016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).