3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C30H28ClN2O5PS — CID 59481672

About 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481672) has the molecular formula C30H28ClN2O5PS and a molecular weight of 595.06 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 59481672
• Molecular Formula: C30H28ClN2O5PS
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.11
• IUPAC Name: 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
• SMILES: CCOP(=O)(c1ccc(Cl)cc1C)N(c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)C(C)C
• InChI: InChI=1S/C30H28ClN2O5PS/c1-5-37-39(36,27-13-12-22(31)15-19(27)4)33(18(2)3)24-17-28(40-29(24)30(34)35)21-10-8-20(9-11-21)26-16-23-25(38-26)7-6-14-32-23/h6-18H,5H2,1-4H3,(H,34,35)
• InChIKey: NDVDHHUDYQMALL-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481672) is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is CCOP(=O)(c1ccc(Cl)cc1C)N(c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)C(C)C.

What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The InChIKey is NDVDHHUDYQMALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN2O5PS/c1-5-37-39(36,27-13-12-22(31)15-19(27)4)33(18(2)3)24-17-28(40-29(24)30(34)35)21-10-8-20(9-11-21)26-16-23-25(38-26)7-6-14-32-23/h6-18H,5H2,1-4H3,(H,34,35).

What are the key properties of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 595.06 g/mol, XLogP of 8.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).