4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione

C24H21NO4S — CID 141490827

IUPAC4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
SMILESCC(=O)C(C(C)=O)C(CC(=O)c1cccc2c1Nc1ccccc1S2)c1ccco1
InChIInChI=1S/C24H21NO4S/c1-14(26)23(15(2)27)17(20-9-6-12-29-20)13-19(28)16-7-5-11-22-24(16)25-18-8-3-4-10-21(18)30-22/h3-12,17,23,25H,13H2,1-2H3
InChIKeySULUTFUROPMNCP-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.64
Rot. Bonds7

About 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione

4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione (PubChem CID 141490827) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione.

Molecular Properties

Compound Name4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
PubChem CID141490827
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
SMILESCC(=O)C(C(C)=O)C(CC(=O)c1cccc2c1Nc1ccccc1S2)c1ccco1
InChIInChI=1S/C24H21NO4S/c1-14(26)23(15(2)27)17(20-9-6-12-29-20)13-19(28)16-7-5-11-22-24(16)25-18-8-3-4-10-21(18)30-22/h3-12,17,23,25H,13H2,1-2H3
InChIKeySULUTFUROPMNCP-UHFFFAOYSA-N
XLogP5.64
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
The IUPAC name of 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione (CID 141490827) is 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione.
What is the SMILES notation for 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
The canonical SMILES for 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione is CC(=O)C(C(C)=O)C(CC(=O)c1cccc2c1Nc1ccccc1S2)c1ccco1.
What is the InChIKey of 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
The InChIKey is SULUTFUROPMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-14(26)23(15(2)27)17(20-9-6-12-29-20)13-19(28)16-7-5-11-22-24(16)25-18-8-3-4-10-21(18)30-22/h3-12,17,23,25H,13H2,1-2H3.
What are the key properties of 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione has a molecular weight of 419.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione is sourced from PubChem (CID 141490827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).