6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid

C12H9Cl2NO3S — CID 69110428

IUPAC6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NC1(Cl)C=CC=CC1C(=O)O)c1sccc1Cl
InChIInChI=1S/C12H9Cl2NO3S/c13-8-4-6-19-9(8)10(16)15-12(14)5-2-1-3-7(12)11(17)18/h1-7H,(H,15,16)(H,17,18)
InChIKeyXDJMZKIRMPHPCF-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.89
Rot. Bonds3

About 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid

6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69110428) has the molecular formula C12H9Cl2NO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69110428
Molecular FormulaC12H9Cl2NO3S
Molecular Weight318.18 g/mol
Exact Mass316.97
IUPAC Name6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NC1(Cl)C=CC=CC1C(=O)O)c1sccc1Cl
InChIInChI=1S/C12H9Cl2NO3S/c13-8-4-6-19-9(8)10(16)15-12(14)5-2-1-3-7(12)11(17)18/h1-7H,(H,15,16)(H,17,18)
InChIKeyXDJMZKIRMPHPCF-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid (CID 69110428) is 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid is O=C(NC1(Cl)C=CC=CC1C(=O)O)c1sccc1Cl.
What is the InChIKey of 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XDJMZKIRMPHPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3S/c13-8-4-6-19-9(8)10(16)15-12(14)5-2-1-3-7(12)11(17)18/h1-7H,(H,15,16)(H,17,18).
What are the key properties of 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 318.18 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69110428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).