(10-butyl-5-oxophenothiazin-3-yl)methyl acetate

C19H21NO3S — CID 101184155

IUPAC(10-butyl-5-oxophenothiazin-3-yl)methyl acetate
SMILESCCCCN1c2ccccc2S(=O)c2cc(COC(C)=O)ccc21
InChIInChI=1S/C19H21NO3S/c1-3-4-11-20-16-7-5-6-8-18(16)24(22)19-12-15(9-10-17(19)20)13-23-14(2)21/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyQRGACDNJWFXHNU-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.17
Rot. Bonds5

About (10-butyl-5-oxophenothiazin-3-yl)methyl acetate

(10-butyl-5-oxophenothiazin-3-yl)methyl acetate (PubChem CID 101184155) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (10-butyl-5-oxophenothiazin-3-yl)methyl acetate.

Molecular Properties

Compound Name(10-butyl-5-oxophenothiazin-3-yl)methyl acetate
PubChem CID101184155
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(10-butyl-5-oxophenothiazin-3-yl)methyl acetate
SMILESCCCCN1c2ccccc2S(=O)c2cc(COC(C)=O)ccc21
InChIInChI=1S/C19H21NO3S/c1-3-4-11-20-16-7-5-6-8-18(16)24(22)19-12-15(9-10-17(19)20)13-23-14(2)21/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyQRGACDNJWFXHNU-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10-butyl-5-oxophenothiazin-3-yl)methyl acetate?
The IUPAC name of (10-butyl-5-oxophenothiazin-3-yl)methyl acetate (CID 101184155) is (10-butyl-5-oxophenothiazin-3-yl)methyl acetate.
What is the SMILES notation for (10-butyl-5-oxophenothiazin-3-yl)methyl acetate?
The canonical SMILES for (10-butyl-5-oxophenothiazin-3-yl)methyl acetate is CCCCN1c2ccccc2S(=O)c2cc(COC(C)=O)ccc21.
What is the InChIKey of (10-butyl-5-oxophenothiazin-3-yl)methyl acetate?
The InChIKey is QRGACDNJWFXHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-4-11-20-16-7-5-6-8-18(16)24(22)19-12-15(9-10-17(19)20)13-23-14(2)21/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of (10-butyl-5-oxophenothiazin-3-yl)methyl acetate?
(10-butyl-5-oxophenothiazin-3-yl)methyl acetate has a molecular weight of 343.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-butyl-5-oxophenothiazin-3-yl)methyl acetate is sourced from PubChem (CID 101184155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).