(4-acetylphenyl) 3-phenothiazin-10-ylpropanoate

C23H19NO3S — CID 2572915

IUPAC(4-acetylphenyl) 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H19NO3S/c1-16(25)17-10-12-18(13-11-17)27-23(26)14-15-24-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)24/h2-13H,14-15H2,1H3
InChIKeyRPYBSAGDAQMZRQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.49
Rot. Bonds5

About (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate

(4-acetylphenyl) 3-phenothiazin-10-ylpropanoate (PubChem CID 2572915) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-phenothiazin-10-ylpropanoate
PubChem CID2572915
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name(4-acetylphenyl) 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H19NO3S/c1-16(25)17-10-12-18(13-11-17)27-23(26)14-15-24-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)24/h2-13H,14-15H2,1H3
InChIKeyRPYBSAGDAQMZRQ-UHFFFAOYSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate?
The IUPAC name of (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate (CID 2572915) is (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate is CC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate?
The InChIKey is RPYBSAGDAQMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-16(25)17-10-12-18(13-11-17)27-23(26)14-15-24-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)24/h2-13H,14-15H2,1H3.
What are the key properties of (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate?
(4-acetylphenyl) 3-phenothiazin-10-ylpropanoate has a molecular weight of 389.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2572915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).