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

C26H20F2N2O5S — CID 58172951

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

2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 58172951) has the molecular formula C26H20F2N2O5S and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
• PubChem CID: 58172951
• Molecular Formula: C26H20F2N2O5S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2F)c1
• InChI: InChI=1S/C26H20F2N2O5S/c1-14-2-5-19(27)16(8-14)10-17(31)9-15-3-4-18(11-20(15)28)35-22-6-7-29-21-12-23(36-25(21)22)26(34)30-13-24(32)33/h2-8,11-12H,9-10,13H2,1H3,(H,30,34)(H,32,33)
• InChIKey: HIXVOFFDLJXELP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid (CID 58172951) is 2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid.

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

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

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

The InChIKey is HIXVOFFDLJXELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O5S/c1-14-2-5-19(27)16(8-14)10-17(31)9-15-3-4-18(11-20(15)28)35-22-6-7-29-21-12-23(36-25(21)22)26(34)30-13-24(32)33/h2-8,11-12H,9-10,13H2,1H3,(H,30,34)(H,32,33).

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

2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 510.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 58172951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).