4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid

C20H12ClN3O3S — CID 53379655

IUPAC4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2nccnc2c1
InChIInChI=1S/C20H12ClN3O3S/c21-13-4-1-11(2-5-13)14-10-28-19(17(14)20(26)27)24-18(25)12-3-6-15-16(9-12)23-8-7-22-15/h1-10H,(H,24,25)(H,26,27)
InChIKeyDQVQUBDKZMNHSO-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.96
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53379655) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53379655
Molecular FormulaC20H12ClN3O3S
Molecular Weight409.85 g/mol
Exact Mass409.03
IUPAC Name4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2nccnc2c1
InChIInChI=1S/C20H12ClN3O3S/c21-13-4-1-11(2-5-13)14-10-28-19(17(14)20(26)27)24-18(25)12-3-6-15-16(9-12)23-8-7-22-15/h1-10H,(H,24,25)(H,26,27)
InChIKeyDQVQUBDKZMNHSO-UHFFFAOYSA-N
XLogP4.96
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid (CID 53379655) is 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2nccnc2c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is DQVQUBDKZMNHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3S/c21-13-4-1-11(2-5-13)14-10-28-19(17(14)20(26)27)24-18(25)12-3-6-15-16(9-12)23-8-7-22-15/h1-10H,(H,24,25)(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 409.85 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53379655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).