[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

C26H23N3O3S — CID 2433979

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESN#CCCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C26H23N3O3S/c27-16-8-17-28(20-9-2-1-3-10-20)25(30)19-32-26(31)15-18-29-21-11-4-6-13-23(21)33-24-14-7-5-12-22(24)29/h1-7,9-14H,8,15,17-19H2
InChIKeyJMYVKZHQIDMMPY-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.17
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 2433979) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID2433979
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESN#CCCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C26H23N3O3S/c27-16-8-17-28(20-9-2-1-3-10-20)25(30)19-32-26(31)15-18-29-21-11-4-6-13-23(21)33-24-14-7-5-12-22(24)29/h1-7,9-14H,8,15,17-19H2
InChIKeyJMYVKZHQIDMMPY-UHFFFAOYSA-N
XLogP5.17
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473187
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
CID 134013361
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483208
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (CID 2433979) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is N#CCCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is JMYVKZHQIDMMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c27-16-8-17-28(20-9-2-1-3-10-20)25(30)19-32-26(31)15-18-29-21-11-4-6-13-23(21)33-24-14-7-5-12-22(24)29/h1-7,9-14H,8,15,17-19H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 457.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2433979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).