3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid

C13H9Cl2NO3S — CID 3847970

IUPAC3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyFHFOOAWVOZGCQT-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.31
Rot. Bonds3

About 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid

3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid (PubChem CID 3847970) has the molecular formula C13H9Cl2NO3S and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
PubChem CID3847970
Molecular FormulaC13H9Cl2NO3S
Molecular Weight330.19 g/mol
Exact Mass328.97
IUPAC Name3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyFHFOOAWVOZGCQT-UHFFFAOYSA-N
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid (CID 3847970) is 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is FHFOOAWVOZGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 330.19 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 3847970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).