2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C26H19F3N2O2S2 — CID 3168485

IUPAC2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCOc1ccc2nc(C)cc(SCC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)c2c1
InChIInChI=1S/C26H19F3N2O2S2/c1-15-11-24(18-13-17(33-2)8-9-19(18)30-15)34-14-25(32)31-20-5-3-4-6-22(20)35-23-10-7-16(12-21(23)31)26(27,28)29/h3-13H,14H2,1-2H3
InChIKeyKZLROOBELRJYOF-UHFFFAOYSA-N
MW512.58 g/mol
LogP7.49
Rot. Bonds4

About 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 3168485) has the molecular formula C26H19F3N2O2S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID3168485
Molecular FormulaC26H19F3N2O2S2
Molecular Weight512.58 g/mol
Exact Mass512.08
IUPAC Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCOc1ccc2nc(C)cc(SCC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)c2c1
InChIInChI=1S/C26H19F3N2O2S2/c1-15-11-24(18-13-17(33-2)8-9-19(18)30-15)34-14-25(32)31-20-5-3-4-6-22(20)35-23-10-7-16(12-21(23)31)26(27,28)29/h3-13H,14H2,1-2H3
InChIKeyKZLROOBELRJYOF-UHFFFAOYSA-N
XLogP7.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 3168485) is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is COc1ccc2nc(C)cc(SCC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)c2c1.
What is the InChIKey of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is KZLROOBELRJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2S2/c1-15-11-24(18-13-17(33-2)8-9-19(18)30-15)34-14-25(32)31-20-5-3-4-6-22(20)35-23-10-7-16(12-21(23)31)26(27,28)29/h3-13H,14H2,1-2H3.
What are the key properties of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 512.58 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 3168485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).