[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

C25H24N2O4S — CID 2122507

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C
InChIInChI=1S/C25H24N2O4S/c1-15-24(17(3)28)16(2)26-25(15)20(29)14-31-23(30)12-13-27-18-8-4-6-10-21(18)32-22-11-7-5-9-19(22)27/h4-11,26H,12-14H2,1-3H3
InChIKeyBURWWAJMPBKFEP-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.25
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 2122507) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID2122507
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C
InChIInChI=1S/C25H24N2O4S/c1-15-24(17(3)28)16(2)26-25(15)20(29)14-31-23(30)12-13-27-18-8-4-6-10-21(18)32-22-11-7-5-9-19(22)27/h4-11,26H,12-14H2,1-3H3
InChIKeyBURWWAJMPBKFEP-UHFFFAOYSA-N
XLogP5.25
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate (CID 2122507) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is BURWWAJMPBKFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15-24(17(3)28)16(2)26-25(15)20(29)14-31-23(30)12-13-27-18-8-4-6-10-21(18)32-22-11-7-5-9-19(22)27/h4-11,26H,12-14H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 448.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2122507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).