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

C22H27NO3S — CID 101184157

IUPAC(10-heptyl-5-oxophenothiazin-3-yl)methyl acetate
SMILESCCCCCCCN1c2ccccc2S(=O)c2cc(COC(C)=O)ccc21
InChIInChI=1S/C22H27NO3S/c1-3-4-5-6-9-14-23-19-10-7-8-11-21(19)27(25)22-15-18(12-13-20(22)23)16-26-17(2)24/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3
InChIKeyHCTJTYZCKYAAIK-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.34
Rot. Bonds8

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

(10-heptyl-5-oxophenothiazin-3-yl)methyl acetate (PubChem CID 101184157) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate.

Molecular Properties

Compound Name(10-heptyl-5-oxophenothiazin-3-yl)methyl acetate
PubChem CID101184157
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(10-heptyl-5-oxophenothiazin-3-yl)methyl acetate
SMILESCCCCCCCN1c2ccccc2S(=O)c2cc(COC(C)=O)ccc21
InChIInChI=1S/C22H27NO3S/c1-3-4-5-6-9-14-23-19-10-7-8-11-21(19)27(25)22-15-18(12-13-20(22)23)16-26-17(2)24/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3
InChIKeyHCTJTYZCKYAAIK-UHFFFAOYSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate?
The IUPAC name of (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate (CID 101184157) is (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate.
What is the SMILES notation for (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate?
The canonical SMILES for (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate is CCCCCCCN1c2ccccc2S(=O)c2cc(COC(C)=O)ccc21.
What is the InChIKey of (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate?
The InChIKey is HCTJTYZCKYAAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-4-5-6-9-14-23-19-10-7-8-11-21(19)27(25)22-15-18(12-13-20(22)23)16-26-17(2)24/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3.
What are the key properties of (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate?
(10-heptyl-5-oxophenothiazin-3-yl)methyl acetate has a molecular weight of 385.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-heptyl-5-oxophenothiazin-3-yl)methyl acetate is sourced from PubChem (CID 101184157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).