6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid

C19H12N2O6S — CID 42628097

IUPAC6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid
SMILESCOc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)cn1
InChIInChI=1S/C19H12N2O6S/c1-27-19-20-8-11(9-21-19)10-5-6-12-15(7-10)28(25,26)14-4-2-3-13(18(23)24)16(14)17(12)22/h2-9H,1H3,(H,23,24)
InChIKeyBJRLURDIWIUSSP-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.23
Rot. Bonds3

About 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid

6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid (PubChem CID 42628097) has the molecular formula C19H12N2O6S and a molecular weight of 396.38 g/mol. Its IUPAC name is 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid
PubChem CID42628097
Molecular FormulaC19H12N2O6S
Molecular Weight396.38 g/mol
Exact Mass396.04
IUPAC Name6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid
SMILESCOc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)cn1
InChIInChI=1S/C19H12N2O6S/c1-27-19-20-8-11(9-21-19)10-5-6-12-15(7-10)28(25,26)14-4-2-3-13(18(23)24)16(14)17(12)22/h2-9H,1H3,(H,23,24)
InChIKeyBJRLURDIWIUSSP-UHFFFAOYSA-N
XLogP2.23
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,10,10-Trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid
CID 46904813
2,5-Difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid
CID 147978188
4-Ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167672476
2-[3-[3-(2-Methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid
CID 59820375
4-hydroxy-2-oxo-7-pyrimidin-5-yl-2H-thiochromene-3-carboxylic acid methyl ester
CID 67421385
3-[(Benzylamino)sulfonyl]-5-pyrimidin-5-ylbenzoic acid
CID 56862474
3,4-Dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
CID 62699396
4-Ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
CID 62700136
2,4-Dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
CID 62700137
2-Methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
CID 81444437
3-Morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid
CID 146135639
3-[(5-Cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167551873

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
The IUPAC name of 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid (CID 42628097) is 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid.
What is the SMILES notation for 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
The canonical SMILES for 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid is COc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)cn1.
What is the InChIKey of 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
The InChIKey is BJRLURDIWIUSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O6S/c1-27-19-20-8-11(9-21-19)10-5-6-12-15(7-10)28(25,26)14-4-2-3-13(18(23)24)16(14)17(12)22/h2-9H,1H3,(H,23,24).
What are the key properties of 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid is sourced from PubChem (CID 42628097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).