5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid

C28H26N4O8S2 — CID 140546111

About 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid

5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid (PubChem CID 140546111) has the molecular formula C28H26N4O8S2 and a molecular weight of 610.67 g/mol. Its IUPAC name is 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid
• PubChem CID: 140546111
• Molecular Formula: C28H26N4O8S2
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.12
• IUPAC Name: 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid
• SMILES: CCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sc(C(=O)O)cc3S(C)(=O)=O)c2C#N)o1
• InChI: InChI=1S/C28H26N4O8S2/c1-3-38-25-15-30-26(40-25)19-12-21(17-4-6-18(7-5-17)32-8-10-37-11-9-32)31-27(20(19)14-29)39-16-23-24(42(2,35)36)13-22(41-23)28(33)34/h4-7,12-13,15H,3,8-11,16H2,1-2H3,(H,33,34)
• InChIKey: CXLOLTZYERUGBZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 165.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid?

The IUPAC name of 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid (CID 140546111) is 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid?

The canonical SMILES for 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid is CCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sc(C(=O)O)cc3S(C)(=O)=O)c2C#N)o1.

What is the InChIKey of 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid?

The InChIKey is CXLOLTZYERUGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O8S2/c1-3-38-25-15-30-26(40-25)19-12-21(17-4-6-18(7-5-17)32-8-10-37-11-9-32)31-27(20(19)14-29)39-16-23-24(42(2,35)36)13-22(41-23)28(33)34/h4-7,12-13,15H,3,8-11,16H2,1-2H3,(H,33,34).

What are the key properties of 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid?

5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid has a molecular weight of 610.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 140546111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).