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

C22H15N3O4S — CID 129220617

IUPAC7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23
InChIInChI=1S/C22H15N3O4S/c1-12-11-14(29-13-5-3-2-4-6-13)7-8-15(12)25-16-9-10-23-20-17(16)18(24-22(25)28)19(30-20)21(26)27/h2-11H,1H3,(H,24,28)(H,26,27)
InChIKeyQKKAPTLZIAJPCP-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.78
Rot. Bonds4

About 7-(2-methyl-4-phenoxyphenyl)-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-phenoxyphenyl)-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 129220617) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-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-phenoxyphenyl)-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 CID129220617
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23
InChIInChI=1S/C22H15N3O4S/c1-12-11-14(29-13-5-3-2-4-6-13)7-8-15(12)25-16-9-10-23-20-17(16)18(24-22(25)28)19(30-20)21(26)27/h2-11H,1H3,(H,24,28)(H,26,27)
InChIKeyQKKAPTLZIAJPCP-UHFFFAOYSA-N
XLogP5.78
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-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-phenoxyphenyl)-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 129220617) is 7-(2-methyl-4-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-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 Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-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 QKKAPTLZIAJPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-12-11-14(29-13-5-3-2-4-6-13)7-8-15(12)25-16-9-10-23-20-17(16)18(24-22(25)28)19(30-20)21(26)27/h2-11H,1H3,(H,24,28)(H,26,27).
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-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-phenoxyphenyl)-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 417.45 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-phenoxyphenyl)-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 129220617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).