N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid

C74H50Cl10F3N11O9S3 — CID 158804089

About N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid

N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid (PubChem CID 158804089) has the molecular formula C74H50Cl10F3N11O9S3 and a molecular weight of 1745.01 g/mol. Its IUPAC name is N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid
• PubChem CID: 158804089
• Molecular Formula: C74H50Cl10F3N11O9S3
• Molecular Weight: 1745.01 g/mol
• Exact Mass: 1738.98
• IUPAC Name: N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid
• SMILES: CC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1N.CC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1.ClCCl.ClCCl.ClCCl.O=C(Cl)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1.O=C(O)c1cnc2ccccc2n1
• InChI: InChI=1S/C21H13ClFN3O2S.C20H11ClFN3O3S.C12H9ClFNOS.C9H5ClN2O.C9H6N2O2.3CH2Cl2/c1-11(27)19-13(12-6-7-14(22)15(23)8-12)10-29-21(19)26-20(28)18-9-24-16-4-2-3-5-17(16)25-18;21-12-6-5-10(7-13(12)22)11-9-29-19(17(11)20(27)28)25-18(26)16-8-23-14-3-1-2-4-15(14)24-16;1-6(16)11-8(5-17-12(11)15)7-2-3-9(13)10(14)4-7;10-9(13)8-5-11-6-3-1-2-4-7(6)12-8;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8;3*2-1-3/h2-10H,1H3,(H,26,28);1-9H,(H,25,26)(H,27,28);2-5H,15H2,1H3;1-5H;1-5H,(H,12,13);3*1H2
• InChIKey: ITVUDXGDPQEMJG-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 313.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.01
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

The IUPAC name of N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid (CID 158804089) is N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid.

What is the SMILES notation for N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

The canonical SMILES for N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid is CC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1N.CC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1.ClCCl.ClCCl.ClCCl.O=C(Cl)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1.O=C(O)c1cnc2ccccc2n1.

What is the InChIKey of N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

The InChIKey is ITVUDXGDPQEMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O2S.C20H11ClFN3O3S.C12H9ClFNOS.C9H5ClN2O.C9H6N2O2.3CH2Cl2/c1-11(27)19-13(12-6-7-14(22)15(23)8-12)10-29-21(19)26-20(28)18-9-24-16-4-2-3-5-17(16)25-18;21-12-6-5-10(7-13(12)22)11-9-29-19(17(11)20(27)28)25-18(26)16-8-23-14-3-1-2-4-15(14)24-16;1-6(16)11-8(5-17-12(11)15)7-2-3-9(13)10(14)4-7;10-9(13)8-5-11-6-3-1-2-4-7(6)12-8;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8;3*2-1-3/h2-10H,1H3,(H,26,28);1-9H,(H,25,26)(H,27,28);2-5H,15H2,1H3;1-5H;1-5H,(H,12,13);3*1H2.

What are the key properties of N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid has a molecular weight of 1745.01 g/mol, XLogP of 22.30, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-4-(4-chloro-3-fluorophenyl)thiophen-2-yl]quinoxaline-2-carboxamide;1-[2-amino-4-(4-chloro-3-fluorophenyl)thiophen-3-yl]ethanone;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;tris(dichloromethane);quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid is sourced from PubChem (CID 158804089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).