4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid

C21H12Cl2N2O3S — CID 53380728

IUPAC4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2c1Cl
InChIInChI=1S/C21H12Cl2N2O3S/c22-12-7-5-11(6-8-12)15-10-29-20(17(15)21(27)28)25-19(26)14-9-24-16-4-2-1-3-13(16)18(14)23/h1-10H,(H,25,26)(H,27,28)
InChIKeyRFIZAXUHIAODLM-UHFFFAOYSA-N
MW443.31 g/mol
LogP6.22
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380728) has the molecular formula C21H12Cl2N2O3S and a molecular weight of 443.31 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380728
Molecular FormulaC21H12Cl2N2O3S
Molecular Weight443.31 g/mol
Exact Mass441.99
IUPAC Name4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2c1Cl
InChIInChI=1S/C21H12Cl2N2O3S/c22-12-7-5-11(6-8-12)15-10-29-20(17(15)21(27)28)25-19(26)14-9-24-16-4-2-1-3-13(16)18(14)23/h1-10H,(H,25,26)(H,27,28)
InChIKeyRFIZAXUHIAODLM-UHFFFAOYSA-N
XLogP6.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380728) is 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2c1Cl.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is RFIZAXUHIAODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3S/c22-12-7-5-11(6-8-12)15-10-29-20(17(15)21(27)28)25-19(26)14-9-24-16-4-2-1-3-13(16)18(14)23/h1-10H,(H,25,26)(H,27,28).
What are the key properties of 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 443.31 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).