3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid

C22H17NO4S2 — CID 58390751

IUPAC3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(-c2cccc3cccnc23)sc1C(=O)O
InChIInChI=1S/C22H17NO4S2/c1-14-6-2-3-10-19(14)29(26,27)13-16-12-18(28-21(16)22(24)25)17-9-4-7-15-8-5-11-23-20(15)17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyDNUOMDCFISLUNN-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.94
Rot. Bonds5

About 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid

3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid (PubChem CID 58390751) has the molecular formula C22H17NO4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid
PubChem CID58390751
Molecular FormulaC22H17NO4S2
Molecular Weight423.52 g/mol
Exact Mass423.06
IUPAC Name3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(-c2cccc3cccnc23)sc1C(=O)O
InChIInChI=1S/C22H17NO4S2/c1-14-6-2-3-10-19(14)29(26,27)13-16-12-18(28-21(16)22(24)25)17-9-4-7-15-8-5-11-23-20(15)17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyDNUOMDCFISLUNN-UHFFFAOYSA-N
XLogP4.94
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390779
3-[(2-fluorophenyl)sulfonylmethyl]-5-phenylthiophene-2-carboxylic acid
CID 58390703
5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390754
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 59635226
2-quinolin-8-ylbenzenesulfonyl chloride
CID 139939947
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
CID 149020836
5-methyl-4-quinolin-8-yl-1H-pyrrole-2-carboxylic acid
CID 122568161
3-amino-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 83035559
3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 156759085
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213816
8-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonylquinoline
CID 121060900

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid (CID 58390751) is 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Cc1cc(-c2cccc3cccnc23)sc1C(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid?
The InChIKey is DNUOMDCFISLUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S2/c1-14-6-2-3-10-19(14)29(26,27)13-16-12-18(28-21(16)22(24)25)17-9-4-7-15-8-5-11-23-20(15)17/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid?
3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid has a molecular weight of 423.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 58390751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).