3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid

C81H65ClN3O12P3S3 — CID 161411989

About 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid

3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid (PubChem CID 161411989) has the molecular formula C81H65ClN3O12P3S3 and a molecular weight of 1497.00 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
• PubChem CID: 161411989
• Molecular Formula: C81H65ClN3O12P3S3
• Molecular Weight: 1497.00 g/mol
• Exact Mass: 1495.26
• IUPAC Name: 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
• SMILES: CP(=O)(Cc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1.Cc1ccc(P(C)(=O)Cc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)c(C)c1.Cc1ccc(P(C)(=O)Cc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)cc1
• InChI: InChI=1S/C28H24NO4PS.C27H22NO4PS.C26H19ClNO4PS/c1-17-6-11-25(18(2)13-17)34(3,32)16-21-14-26(35-27(21)28(30)31)20-9-7-19(8-10-20)24-15-22-23(33-24)5-4-12-29-22;1-17-5-11-21(12-6-17)33(2,31)16-20-14-25(34-26(20)27(29)30)19-9-7-18(8-10-19)24-15-22-23(32-24)4-3-13-28-22;1-33(31,20-10-8-19(27)9-11-20)15-18-13-24(34-25(18)26(29)30)17-6-4-16(5-7-17)23-14-21-22(32-23)3-2-12-28-21/h4-15H,16H2,1-3H3,(H,30,31);3-15H,16H2,1-2H3,(H,29,30);2-14H,15H2,1H3,(H,29,30)
• InChIKey: VVOYIZBKRYYPCN-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 241.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.00
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid (CID 161411989) is 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid is CP(=O)(Cc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1.Cc1ccc(P(C)(=O)Cc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)c(C)c1.Cc1ccc(P(C)(=O)Cc2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C(=O)O)cc1.

What is the InChIKey of 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid?

The InChIKey is VVOYIZBKRYYPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO4PS.C27H22NO4PS.C26H19ClNO4PS/c1-17-6-11-25(18(2)13-17)34(3,32)16-21-14-26(35-27(21)28(30)31)20-9-7-19(8-10-20)24-15-22-23(33-24)5-4-12-29-22;1-17-5-11-21(12-6-17)33(2,31)16-20-14-25(34-26(20)27(29)30)19-9-7-18(8-10-19)24-15-22-23(32-24)4-3-13-28-22;1-33(31,20-10-8-19(27)9-11-20)15-18-13-24(34-25(18)26(29)30)17-6-4-16(5-7-17)23-14-21-22(32-23)3-2-12-28-21/h4-15H,16H2,1-3H3,(H,30,31);3-15H,16H2,1-2H3,(H,29,30);2-14H,15H2,1H3,(H,29,30).

What are the key properties of 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid?

3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid has a molecular weight of 1497.00 g/mol, XLogP of 21.80, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 161411989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).