7-(3-fluoro-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

C22H14FN3O4S — CID 129220579

IUPAC7-(3-fluoro-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
SMILESCc1c(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C22H14FN3O4S/c1-11-13(7-8-15(17(11)23)30-12-5-3-2-4-6-12)26-14-9-10-24-20-16(14)18(25-22(26)29)19(31-20)21(27)28/h2-10H,1H3,(H,25,29)(H,27,28)
InChIKeyMLYCZMBMSKLUPC-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.92
Rot. Bonds4

About 7-(3-fluoro-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-(3-fluoro-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 129220579) has the molecular formula C22H14FN3O4S and a molecular weight of 435.44 g/mol. Its IUPAC name is 7-(3-fluoro-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-(3-fluoro-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 CID129220579
Molecular FormulaC22H14FN3O4S
Molecular Weight435.44 g/mol
Exact Mass435.07
IUPAC Name7-(3-fluoro-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
SMILESCc1c(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C22H14FN3O4S/c1-11-13(7-8-15(17(11)23)30-12-5-3-2-4-6-12)26-14-9-10-24-20-16(14)18(25-22(26)29)19(31-20)21(27)28/h2-10H,1H3,(H,25,29)(H,27,28)
InChIKeyMLYCZMBMSKLUPC-UHFFFAOYSA-N
XLogP5.92
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-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-(3-fluoro-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 129220579) is 7-(3-fluoro-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-(3-fluoro-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-(3-fluoro-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 Cc1c(N2C(=O)Nc3c(C(=O)O)sc4nccc2c34)ccc(Oc2ccccc2)c1F.
What is the InChIKey of 7-(3-fluoro-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 MLYCZMBMSKLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O4S/c1-11-13(7-8-15(17(11)23)30-12-5-3-2-4-6-12)26-14-9-10-24-20-16(14)18(25-22(26)29)19(31-20)21(27)28/h2-10H,1H3,(H,25,29)(H,27,28).
What are the key properties of 7-(3-fluoro-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-(3-fluoro-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 435.44 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-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 129220579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).