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

C25H32N2O3S — CID 11743977

IUPAC2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESC=CCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O3S/c1-3-5-6-7-8-17-27(25(30)26-16-4-2)21-10-9-11-23(19-21)31-22-14-12-20(13-15-22)18-24(28)29/h4,9-15,19H,2-3,5-8,16-18H2,1H3,(H,26,30)(H,28,29)
InChIKeyLTMCRRHJCLJGBU-UHFFFAOYSA-N
MW440.61 g/mol
LogP6.14
Rot. Bonds13

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

2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 11743977) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID11743977
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESC=CCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O3S/c1-3-5-6-7-8-17-27(25(30)26-16-4-2)21-10-9-11-23(19-21)31-22-14-12-20(13-15-22)18-24(28)29/h4,9-15,19H,2-3,5-8,16-18H2,1H3,(H,26,30)(H,28,29)
InChIKeyLTMCRRHJCLJGBU-UHFFFAOYSA-N
XLogP6.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950
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
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
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10323532
2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10370085
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid (CID 11743977) is 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid is C=CCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is LTMCRRHJCLJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-3-5-6-7-8-17-27(25(30)26-16-4-2)21-10-9-11-23(19-21)31-22-14-12-20(13-15-22)18-24(28)29/h4,9-15,19H,2-3,5-8,16-18H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 440.61 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 11743977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).