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

C27H36N2O3S — CID 140500717

IUPACethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
SMILESC=CCNC(=O)N(CCCCCCC)c1ccc(Sc2ccc(CC(=O)OCC)cc2)cc1
InChIInChI=1S/C27H36N2O3S/c1-4-7-8-9-10-20-29(27(31)28-19-5-2)23-13-17-25(18-14-23)33-24-15-11-22(12-16-24)21-26(30)32-6-3/h5,11-18H,2,4,6-10,19-21H2,1,3H3,(H,28,31)
InChIKeyUXESFQUYCKPPAG-UHFFFAOYSA-N
MW468.66 g/mol
LogP6.62
Rot. Bonds14

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

ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate (PubChem CID 140500717) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
PubChem CID140500717
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Nameethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
SMILESC=CCNC(=O)N(CCCCCCC)c1ccc(Sc2ccc(CC(=O)OCC)cc2)cc1
InChIInChI=1S/C27H36N2O3S/c1-4-7-8-9-10-20-29(27(31)28-19-5-2)23-13-17-25(18-14-23)33-24-15-11-22(12-16-24)21-26(30)32-6-3/h5,11-18H,2,4,6-10,19-21H2,1,3H3,(H,28,31)
InChIKeyUXESFQUYCKPPAG-UHFFFAOYSA-N
XLogP6.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.62
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'}

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Related Compounds

2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500758
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500697
ethyl 2-[4-[butyl(methyl)amino]phenyl]acetate
CID 90146756
ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 154161883
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate (CID 140500717) is ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate is C=CCNC(=O)N(CCCCCCC)c1ccc(Sc2ccc(CC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is UXESFQUYCKPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-4-7-8-9-10-20-29(27(31)28-19-5-2)23-13-17-25(18-14-23)33-24-15-11-22(12-16-24)21-26(30)32-6-3/h5,11-18H,2,4,6-10,19-21H2,1,3H3,(H,28,31).
What are the key properties of ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 468.66 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 140500717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).