7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one

C23H24N2OS — CID 167074147

IUPAC7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one
SMILESCCN(CC)c1ccc2c(c1)S(C)(c1ccccc1)C1=CC(=O)C=CC1=N2
InChIInChI=1S/C23H24N2OS/c1-4-25(5-2)17-11-13-20-22(15-17)27(3,19-9-7-6-8-10-19)23-16-18(26)12-14-21(23)24-20/h6-16H,4-5H2,1-3H3
InChIKeyAONBXJKKEMAHEU-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.49
Rot. Bonds4

About 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one

7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one (PubChem CID 167074147) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one.

Molecular Properties

Compound Name7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one
PubChem CID167074147
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one
SMILESCCN(CC)c1ccc2c(c1)S(C)(c1ccccc1)C1=CC(=O)C=CC1=N2
InChIInChI=1S/C23H24N2OS/c1-4-25(5-2)17-11-13-20-22(15-17)27(3,19-9-7-6-8-10-19)23-16-18(26)12-14-21(23)24-20/h6-16H,4-5H2,1-3H3
InChIKeyAONBXJKKEMAHEU-UHFFFAOYSA-N
XLogP5.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one?
The IUPAC name of 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one (CID 167074147) is 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one.
What is the SMILES notation for 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one?
The canonical SMILES for 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one is CCN(CC)c1ccc2c(c1)S(C)(c1ccccc1)C1=CC(=O)C=CC1=N2.
What is the InChIKey of 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one?
The InChIKey is AONBXJKKEMAHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-4-25(5-2)17-11-13-20-22(15-17)27(3,19-9-7-6-8-10-19)23-16-18(26)12-14-21(23)24-20/h6-16H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one?
7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one has a molecular weight of 376.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-5-methyl-5-phenylphenothiazin-3-one is sourced from PubChem (CID 167074147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).