2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C20H21F3N2O6S — CID 67646179

IUPAC2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1CN)Sc1c(ccc(OC)c1CC(=O)O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O4S.C2HF3O2/c1-20-12-4-6-14(23-2)10(8-16(21)22)17(12)25-18-11(9-19)15(24-3)7-5-13(18)20;3-2(4,5)1(6)7/h4-7H,8-9,19H2,1-3H3,(H,21,22);(H,6,7)
InChIKeyGKPXUWJJRHMNLH-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.66
Rot. Bonds5

About 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67646179) has the molecular formula C20H21F3N2O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67646179
Molecular FormulaC20H21F3N2O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Name2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1CN)Sc1c(ccc(OC)c1CC(=O)O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O4S.C2HF3O2/c1-20-12-4-6-14(23-2)10(8-16(21)22)17(12)25-18-11(9-19)15(24-3)7-5-13(18)20;3-2(4,5)1(6)7/h4-7H,8-9,19H2,1-3H3,(H,21,22);(H,6,7)
InChIKeyGKPXUWJJRHMNLH-UHFFFAOYSA-N
XLogP3.66
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67646179) is 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is COc1ccc2c(c1CN)Sc1c(ccc(OC)c1CC(=O)O)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GKPXUWJJRHMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.C2HF3O2/c1-20-12-4-6-14(23-2)10(8-16(21)22)17(12)25-18-11(9-19)15(24-3)7-5-13(18)20;3-2(4,5)1(6)7/h4-7H,8-9,19H2,1-3H3,(H,21,22);(H,6,7).
What are the key properties of 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 474.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).