3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid

C24H18N2O4S — CID 70356765

IUPAC3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid
SMILESCC(Cc1cccc(C(=O)O)c1C(=O)O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIInChI=1S/C24H18N2O4S/c1-14(11-16-5-4-6-17(23(27)28)22(16)24(29)30)26-18-7-2-3-8-20(18)31-21-10-9-15(13-25)12-19(21)26/h2-10,12,14H,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyLWLWQLUSKJXDJA-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.19
Rot. Bonds5

About 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid

3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid (PubChem CID 70356765) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid.

Molecular Properties

Compound Name3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid
PubChem CID70356765
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid
SMILESCC(Cc1cccc(C(=O)O)c1C(=O)O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIInChI=1S/C24H18N2O4S/c1-14(11-16-5-4-6-17(23(27)28)22(16)24(29)30)26-18-7-2-3-8-20(18)31-21-10-9-15(13-25)12-19(21)26/h2-10,12,14H,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyLWLWQLUSKJXDJA-UHFFFAOYSA-N
XLogP5.19
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid?
The IUPAC name of 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid (CID 70356765) is 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid.
What is the SMILES notation for 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid?
The canonical SMILES for 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid is CC(Cc1cccc(C(=O)O)c1C(=O)O)N1c2ccccc2Sc2ccc(C#N)cc21.
What is the InChIKey of 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid?
The InChIKey is LWLWQLUSKJXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-14(11-16-5-4-6-17(23(27)28)22(16)24(29)30)26-18-7-2-3-8-20(18)31-21-10-9-15(13-25)12-19(21)26/h2-10,12,14H,11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid?
3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid has a molecular weight of 430.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanophenothiazin-10-yl)propyl]phthalic acid is sourced from PubChem (CID 70356765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).