2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol

C25H28N2O3S — CID 18334454

IUPAC2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
SMILESCc1ccc2c(c1C)N(CCN(C)Cc1cccc(CO)c1O)c1ccccc1S2=O
InChIInChI=1S/C25H28N2O3S/c1-17-11-12-23-24(18(17)2)27(21-9-4-5-10-22(21)31(23)30)14-13-26(3)15-19-7-6-8-20(16-28)25(19)29/h4-12,28-29H,13-16H2,1-3H3
InChIKeyBMDVKJUOPFQGPA-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.25
Rot. Bonds6

About 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol

2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol (PubChem CID 18334454) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
PubChem CID18334454
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
SMILESCc1ccc2c(c1C)N(CCN(C)Cc1cccc(CO)c1O)c1ccccc1S2=O
InChIInChI=1S/C25H28N2O3S/c1-17-11-12-23-24(18(17)2)27(21-9-4-5-10-22(21)31(23)30)14-13-26(3)15-19-7-6-8-20(16-28)25(19)29/h4-12,28-29H,13-16H2,1-3H3
InChIKeyBMDVKJUOPFQGPA-UHFFFAOYSA-N
XLogP4.25
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol?
The IUPAC name of 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol (CID 18334454) is 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol?
The canonical SMILES for 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol is Cc1ccc2c(c1C)N(CCN(C)Cc1cccc(CO)c1O)c1ccccc1S2=O.
What is the InChIKey of 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol?
The InChIKey is BMDVKJUOPFQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-11-12-23-24(18(17)2)27(21-9-4-5-10-22(21)31(23)30)14-13-26(3)15-19-7-6-8-20(16-28)25(19)29/h4-12,28-29H,13-16H2,1-3H3.
What are the key properties of 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol?
2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol has a molecular weight of 436.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol is sourced from PubChem (CID 18334454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).