7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C22H16N4O4S — CID 129220735

IUPAC7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1ccc(Oc2ccc(N3C(=O)Nc4c(C(=O)O)sc5nccc3c45)c(C)c2)cn1
InChIInChI=1S/C22H16N4O4S/c1-11-9-13(30-14-4-3-12(2)24-10-14)5-6-15(11)26-16-7-8-23-20-17(16)18(25-22(26)29)19(31-20)21(27)28/h3-10H,1-2H3,(H,25,29)(H,27,28)
InChIKeyJFJLFEYPKZJIRM-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.48
Rot. Bonds4

About 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 129220735) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID129220735
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC Name7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1ccc(Oc2ccc(N3C(=O)Nc4c(C(=O)O)sc5nccc3c45)c(C)c2)cn1
InChIInChI=1S/C22H16N4O4S/c1-11-9-13(30-14-4-3-12(2)24-10-14)5-6-15(11)26-16-7-8-23-20-17(16)18(25-22(26)29)19(31-20)21(27)28/h3-10H,1-2H3,(H,25,29)(H,27,28)
InChIKeyJFJLFEYPKZJIRM-UHFFFAOYSA-N
XLogP5.48
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 129220735) is 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Cc1ccc(Oc2ccc(N3C(=O)Nc4c(C(=O)O)sc5nccc3c45)c(C)c2)cn1.
What is the InChIKey of 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is JFJLFEYPKZJIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c1-11-9-13(30-14-4-3-12(2)24-10-14)5-6-15(11)26-16-7-8-23-20-17(16)18(25-22(26)29)19(31-20)21(27)28/h3-10H,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 432.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 129220735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).