3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid

C98H118Cl4N5O20P5S5 — CID 162204604

About 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid (PubChem CID 162204604) has the molecular formula C98H118Cl4N5O20P5S5 and a molecular weight of 2143.05 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid
• PubChem CID: 162204604
• Molecular Formula: C98H118Cl4N5O20P5S5
• Molecular Weight: 2143.05 g/mol
• Exact Mass: 2139.44
• IUPAC Name: 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid
• SMILES: CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)C1CCC(C)CC1.CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1.CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1C.CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1Cl.COP(=O)(c1ccc(C)cc1)N(C)c1cc(C#CC(C)(C)C)sc1C(=O)O
• InChI: InChI=1S/C20H23ClNO4PS.C20H24NO4PS.C20H30NO4PS.C19H20Cl2NO4PS.C19H21ClNO4PS/c1-6-26-27(25,17-8-7-14(21)11-13(17)2)22-16-12-15(9-10-20(3,4)5)28-18(16)19(23)24;1-14-7-9-15(10-8-14)26(24,25-6)21(5)17-13-16(11-12-20(2,3)4)27-18(17)19(22)23;1-6-25-26(24,15-9-7-14(2)8-10-15)21-17-13-16(11-12-20(3,4)5)27-18(17)19(22)23;1-5-26-27(25,16-7-6-12(20)10-14(16)21)22-15-11-13(8-9-19(2,3)4)28-17(15)18(23)24;1-5-25-26(24,14-8-6-13(20)7-9-14)21-16-12-15(10-11-19(2,3)4)27-17(16)18(22)23/h7-8,11-12H,6H2,1-5H3,(H,22,25)(H,23,24);7-10,13H,1-6H3,(H,22,23);13-15H,6-10H2,1-5H3,(H,21,24)(H,22,23);6-7,10-11H,5H2,1-4H3,(H,22,25)(H,23,24);6-9,12H,5H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: ZSAHPUVVNJMFBM-UHFFFAOYSA-N
• XLogP: 28.17
• TPSA: 369.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2143.05
LogP ≤ 5	28.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid (CID 162204604) is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid is CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)C1CCC(C)CC1.CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1.CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1C.CCOP(=O)(Nc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1Cl.COP(=O)(c1ccc(C)cc1)N(C)c1cc(C#CC(C)(C)C)sc1C(=O)O.

What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid?

The InChIKey is ZSAHPUVVNJMFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClNO4PS.C20H24NO4PS.C20H30NO4PS.C19H20Cl2NO4PS.C19H21ClNO4PS/c1-6-26-27(25,17-8-7-14(21)11-13(17)2)22-16-12-15(9-10-20(3,4)5)28-18(16)19(23)24;1-14-7-9-15(10-8-14)26(24,25-6)21(5)17-13-16(11-12-20(2,3)4)27-18(17)19(22)23;1-6-25-26(24,15-9-7-14(2)8-10-15)21-17-13-16(11-12-20(3,4)5)27-18(17)19(22)23;1-5-26-27(25,16-7-6-12(20)10-14(16)21)22-15-11-13(8-9-19(2,3)4)28-17(15)18(23)24;1-5-25-26(24,14-8-6-13(20)7-9-14)21-16-12-15(10-11-19(2,3)4)27-17(16)18(22)23/h7-8,11-12H,6H2,1-5H3,(H,22,25)(H,23,24);7-10,13H,1-6H3,(H,22,23);13-15H,6-10H2,1-5H3,(H,21,24)(H,22,23);6-7,10-11H,5H2,1-4H3,(H,22,25)(H,23,24);6-9,12H,5H2,1-4H3,(H,21,24)(H,22,23).

What are the key properties of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid?

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid has a molecular weight of 2143.05 g/mol, XLogP of 28.17, 29 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 162204604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).