(2-oxo-2-phenothiazin-10-ylethyl) butanoate

C18H17NO3S — CID 2629114

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) butanoate
SMILESCCCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H17NO3S/c1-2-7-18(21)22-12-17(20)19-13-8-3-5-10-15(13)23-16-11-6-4-9-14(16)19/h3-6,8-11H,2,7,12H2,1H3
InChIKeyAPNGNOYTNKMLNG-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.16
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) butanoate

(2-oxo-2-phenothiazin-10-ylethyl) butanoate (PubChem CID 2629114) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) butanoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) butanoate
PubChem CID2629114
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) butanoate
SMILESCCCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H17NO3S/c1-2-7-18(21)22-12-17(20)19-13-8-3-5-10-15(13)23-16-11-6-4-9-14(16)19/h3-6,8-11H,2,7,12H2,1H3
InChIKeyAPNGNOYTNKMLNG-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2417417
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,6-dichlorophenyl)acetate
CID 3608464
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
CID 3526658
(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate
CID 7904861
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
(2-oxo-2-phenothiazin-10-ylethyl) 2-cyclohexylacetate
CID 2092512
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2-fluorophenoxy)acetate
CID 7842440
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) butanoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) butanoate (CID 2629114) is (2-oxo-2-phenothiazin-10-ylethyl) butanoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) butanoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) butanoate is CCCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) butanoate?
The InChIKey is APNGNOYTNKMLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-2-7-18(21)22-12-17(20)19-13-8-3-5-10-15(13)23-16-11-6-4-9-14(16)19/h3-6,8-11H,2,7,12H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) butanoate?
(2-oxo-2-phenothiazin-10-ylethyl) butanoate has a molecular weight of 327.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) butanoate is sourced from PubChem (CID 2629114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).