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

C27H27F3N2O6S — CID 158144961

IUPACbenzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1CN)Sc1c(ccc(OC)c1CC(=O)OCc1ccccc1)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O4S.C2HF3O2/c1-27-19-9-11-21(29-2)17(13-23(28)31-15-16-7-5-4-6-8-16)24(19)32-25-18(14-26)22(30-3)12-10-20(25)27;3-2(4,5)1(6)7/h4-12H,13-15,26H2,1-3H3;(H,6,7)
InChIKeyFUKDJYUGBIRCLF-UHFFFAOYSA-N
MW564.58 g/mol
LogP5.31
Rot. Bonds7

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

benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 158144961) has the molecular formula C27H27F3N2O6S and a molecular weight of 564.58 g/mol. Its IUPAC name is benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID158144961
Molecular FormulaC27H27F3N2O6S
Molecular Weight564.58 g/mol
Exact Mass564.15
IUPAC Namebenzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1CN)Sc1c(ccc(OC)c1CC(=O)OCc1ccccc1)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O4S.C2HF3O2/c1-27-19-9-11-21(29-2)17(13-23(28)31-15-16-7-5-4-6-8-16)24(19)32-25-18(14-26)22(30-3)12-10-20(25)27;3-2(4,5)1(6)7/h4-12H,13-15,26H2,1-3H3;(H,6,7)
InChIKeyFUKDJYUGBIRCLF-UHFFFAOYSA-N
XLogP5.31
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid (CID 158144961) is benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid is COc1ccc2c(c1CN)Sc1c(ccc(OC)c1CC(=O)OCc1ccccc1)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is FUKDJYUGBIRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S.C2HF3O2/c1-27-19-9-11-21(29-2)17(13-23(28)31-15-16-7-5-4-6-8-16)24(19)32-25-18(14-26)22(30-3)12-10-20(25)27;3-2(4,5)1(6)7/h4-12H,13-15,26H2,1-3H3;(H,6,7).
What are the key properties of benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid?
benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 564.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158144961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).