2-(7-methoxy-10-methylphenothiazin-2-yl)propanal

C17H17NO2S — CID 20516237

IUPAC2-(7-methoxy-10-methylphenothiazin-2-yl)propanal
SMILESCOc1ccc2c(c1)Sc1ccc(C(C)C=O)cc1N2C
InChIInChI=1S/C17H17NO2S/c1-11(10-19)12-4-7-16-15(8-12)18(2)14-6-5-13(20-3)9-17(14)21-16/h4-11H,1-3H3
InChIKeyXKENBZAHEKKCMD-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.23
Rot. Bonds3

About 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal

2-(7-methoxy-10-methylphenothiazin-2-yl)propanal (PubChem CID 20516237) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal.

Molecular Properties

Compound Name2-(7-methoxy-10-methylphenothiazin-2-yl)propanal
PubChem CID20516237
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-(7-methoxy-10-methylphenothiazin-2-yl)propanal
SMILESCOc1ccc2c(c1)Sc1ccc(C(C)C=O)cc1N2C
InChIInChI=1S/C17H17NO2S/c1-11(10-19)12-4-7-16-15(8-12)18(2)14-6-5-13(20-3)9-17(14)21-16/h4-11H,1-3H3
InChIKeyXKENBZAHEKKCMD-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal?
The IUPAC name of 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal (CID 20516237) is 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal.
What is the SMILES notation for 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal?
The canonical SMILES for 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal is COc1ccc2c(c1)Sc1ccc(C(C)C=O)cc1N2C.
What is the InChIKey of 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal?
The InChIKey is XKENBZAHEKKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11(10-19)12-4-7-16-15(8-12)18(2)14-6-5-13(20-3)9-17(14)21-16/h4-11H,1-3H3.
What are the key properties of 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal?
2-(7-methoxy-10-methylphenothiazin-2-yl)propanal has a molecular weight of 299.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-10-methylphenothiazin-2-yl)propanal is sourced from PubChem (CID 20516237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).