3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid

C27H22F2N2O5S — CID 58172937

About 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid

3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 58172937) has the molecular formula C27H22F2N2O5S and a molecular weight of 524.55 g/mol. Its IUPAC name is 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 58172937
• Molecular Formula: C27H22F2N2O5S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.12
• IUPAC Name: 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2F)c1
• InChI: InChI=1S/C27H22F2N2O5S/c1-15-2-5-20(28)17(10-15)12-18(32)11-16-3-4-19(13-21(16)29)36-23-6-8-30-22-14-24(37-26(22)23)27(35)31-9-7-25(33)34/h2-6,8,10,13-14H,7,9,11-12H2,1H3,(H,31,35)(H,33,34)
• InChIKey: IOTCIFBWPWAIES-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (CID 58172937) is 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2F)c1.

What is the InChIKey of 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is IOTCIFBWPWAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5S/c1-15-2-5-20(28)17(10-15)12-18(32)11-16-3-4-19(13-21(16)29)36-23-6-8-30-22-14-24(37-26(22)23)27(35)31-9-7-25(33)34/h2-6,8,10,13-14H,7,9,11-12H2,1H3,(H,31,35)(H,33,34).

What are the key properties of 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?

3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 524.55 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58172937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).