ethyl 3-phenothiazin-10-ylpropanoate

C17H17NO2S — CID 20768351

IUPACethyl 3-phenothiazin-10-ylpropanoate
SMILESCCOC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)11-12-18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10H,2,11-12H2,1H3
InChIKeyLFZGFGOALVGCMW-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.24
Rot. Bonds4

About ethyl 3-phenothiazin-10-ylpropanoate

ethyl 3-phenothiazin-10-ylpropanoate (PubChem CID 20768351) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-phenothiazin-10-ylpropanoate
PubChem CID20768351
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl 3-phenothiazin-10-ylpropanoate
SMILESCCOC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)11-12-18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10H,2,11-12H2,1H3
InChIKeyLFZGFGOALVGCMW-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethoxyphosphanylmethyl 3-phenothiazin-10-ylpropanoate
CID 142057273
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 2419595
ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate
CID 139631501
[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2357448
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
ethyl (E)-N-(3-phenothiazin-10-ylpropanoyl)benzenecarbohydrazonate
CID 11091033
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenothiazin-10-ylpropanoate?
The IUPAC name of ethyl 3-phenothiazin-10-ylpropanoate (CID 20768351) is ethyl 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for ethyl 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for ethyl 3-phenothiazin-10-ylpropanoate is CCOC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of ethyl 3-phenothiazin-10-ylpropanoate?
The InChIKey is LFZGFGOALVGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-17(19)11-12-18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 3-phenothiazin-10-ylpropanoate?
ethyl 3-phenothiazin-10-ylpropanoate has a molecular weight of 299.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 20768351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).