tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid

C80H65Cl7F3N11O11S3 — CID 158554692

About tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid

tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid (PubChem CID 158554692) has the molecular formula C80H65Cl7F3N11O11S3 and a molecular weight of 1757.83 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid
• PubChem CID: 158554692
• Molecular Formula: C80H65Cl7F3N11O11S3
• Molecular Weight: 1757.83 g/mol
• Exact Mass: 1753.18
• IUPAC Name: tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1N.CC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1.CCl.CCl.CCl.O=C(Cl)c1cnc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1.O=C(O)c1cnc2ccccc2n1
• InChI: InChI=1S/C24H19ClFN3O3S.C20H11ClFN3O3S.C15H15ClFNO2S.C9H5ClN2O.C9H6N2O2.3CH3Cl/c1-24(2,3)32-23(31)20-14(13-8-9-15(25)16(26)10-13)12-33-22(20)29-21(30)19-11-27-17-6-4-5-7-18(17)28-19;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;1-15(2,3)20-14(19)12-9(7-21-13(12)18)8-4-5-10(16)11(17)6-8;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*1-2/h4-12H,1-3H3,(H,29,30);1-9H,(H,25,26)(H,27,28);4-7H,18H2,1-3H3;1-5H;1-5H,(H,12,13);3*1H3
• InChIKey: HQDJYQBKGBZBAQ-UHFFFAOYSA-N
• XLogP: 22.11
• TPSA: 331.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.83
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

The IUPAC name of tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid (CID 158554692) is tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid.

What is the SMILES notation for tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

The canonical SMILES for tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid is CC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1N.CC(C)(C)OC(=O)c1c(-c2ccc(Cl)c(F)c2)csc1NC(=O)c1cnc2ccccc2n1.CCl.CCl.CCl.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 tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

The InChIKey is HQDJYQBKGBZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3S.C20H11ClFN3O3S.C15H15ClFNO2S.C9H5ClN2O.C9H6N2O2.3CH3Cl/c1-24(2,3)32-23(31)20-14(13-8-9-15(25)16(26)10-13)12-33-22(20)29-21(30)19-11-27-17-6-4-5-7-18(17)28-19;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;1-15(2,3)20-14(19)12-9(7-21-13(12)18)8-4-5-10(16)11(17)6-8;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*1-2/h4-12H,1-3H3,(H,29,30);1-9H,(H,25,26)(H,27,28);4-7H,18H2,1-3H3;1-5H;1-5H,(H,12,13);3*1H3.

What are the key properties of tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid?

tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid has a molecular weight of 1757.83 g/mol, XLogP of 22.11, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid is sourced from PubChem (CID 158554692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).