[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate

C20H23NO3S — CID 101184162

IUPAC[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)S(=O)c1ccccc1N2CCC(C)C
InChIInChI=1S/C20H23NO3S/c1-14(2)10-11-21-17-6-4-5-7-19(17)25(23)20-12-16(8-9-18(20)21)13-24-15(3)22/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyPBZOMLWOVJQGIS-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.41
Rot. Bonds5

About [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate

[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate (PubChem CID 101184162) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate
PubChem CID101184162
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)S(=O)c1ccccc1N2CCC(C)C
InChIInChI=1S/C20H23NO3S/c1-14(2)10-11-21-17-6-4-5-7-19(17)25(23)20-12-16(8-9-18(20)21)13-24-15(3)22/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyPBZOMLWOVJQGIS-UHFFFAOYSA-N
XLogP4.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol
CID 101184161
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
benzyl acetate
CID 8785
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
CID 170293826
trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide
CID 11744051
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
(9-acetyl-9H-fluoren-3-yl)methyl acetate
CID 143174369
benzyl acetate;formonitrile
CID 175329925

Frequently Asked Questions

What is the IUPAC name of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate?
The IUPAC name of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate (CID 101184162) is [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate.
What is the SMILES notation for [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate?
The canonical SMILES for [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate is CC(=O)OCc1ccc2c(c1)S(=O)c1ccccc1N2CCC(C)C.
What is the InChIKey of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate?
The InChIKey is PBZOMLWOVJQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14(2)10-11-21-17-6-4-5-7-19(17)25(23)20-12-16(8-9-18(20)21)13-24-15(3)22/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate?
[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate has a molecular weight of 357.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate is sourced from PubChem (CID 101184162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).