2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid

C13H9Cl2NO3S — CID 70573374

IUPAC2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid
SMILESCc1csc(C(=O)C(=O)O)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H9Cl2NO3S/c1-6-5-20-12(11(17)13(18)19)9(6)16-10-7(14)3-2-4-8(10)15/h2-5,16H,1H3,(H,18,19)
InChIKeyGHNAUCQJEAXYSE-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid

2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid (PubChem CID 70573374) has the molecular formula C13H9Cl2NO3S and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid
PubChem CID70573374
Molecular FormulaC13H9Cl2NO3S
Molecular Weight330.19 g/mol
Exact Mass328.97
IUPAC Name2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid
SMILESCc1csc(C(=O)C(=O)O)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H9Cl2NO3S/c1-6-5-20-12(11(17)13(18)19)9(6)16-10-7(14)3-2-4-8(10)15/h2-5,16H,1H3,(H,18,19)
InChIKeyGHNAUCQJEAXYSE-UHFFFAOYSA-N
XLogP4.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
CID 57017185
3-[(2,6-dichlorophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747945
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
2-(2-chloro-6-methylanilino)-3-fluorobenzoic acid
CID 66257062
methyl 4-(2,6-dichloroanilino)-5-methylthiophene-3-carboxylate
CID 56999266
2-[3-(2-chloro-6-methylanilino)thiophen-2-yl]acetic acid
CID 23457167
2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424811
acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate
CID 174742903
3-[(3-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914551
methyl 3-[(2-amino-6-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914489
3-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114915099
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid (CID 70573374) is 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid is Cc1csc(C(=O)C(=O)O)c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid?
The InChIKey is GHNAUCQJEAXYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3S/c1-6-5-20-12(11(17)13(18)19)9(6)16-10-7(14)3-2-4-8(10)15/h2-5,16H,1H3,(H,18,19).
What are the key properties of 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid?
2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid has a molecular weight of 330.19 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 70573374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).