4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid

C21H14ClN3O3S — CID 59536181

IUPAC4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12
InChIInChI=1S/C21H14ClN3O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12/h2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyXWOVRVYFBSCTJL-UHFFFAOYSA-N
MW423.88 g/mol
LogP5.27
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 59536181) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID59536181
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12
InChIInChI=1S/C21H14ClN3O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12/h2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyXWOVRVYFBSCTJL-UHFFFAOYSA-N
XLogP5.27
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.27
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-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 59536181) is 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cnc12.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is XWOVRVYFBSCTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-11-3-2-4-15-18(11)23-9-16(24-15)19(26)25-20-17(21(27)28)14(10-29-20)12-5-7-13(22)8-6-12/h2-10H,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 423.88 g/mol, XLogP of 5.27, 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-[(5-methylquinoxaline-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59536181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).