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

C28H25N5O7S — CID 140546118

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

4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 140546118) has the molecular formula C28H25N5O7S and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
• PubChem CID: 140546118
• Molecular Formula: C28H25N5O7S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.15
• IUPAC Name: 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
• SMILES: CCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sc(C(=O)O)cc3C(N)=O)c2C#N)o1
• InChI: InChI=1S/C28H25N5O7S/c1-2-38-24-14-31-26(40-24)18-11-21(16-3-5-17(6-4-16)33-7-9-37-10-8-33)32-27(20(18)13-29)39-15-23-19(25(30)34)12-22(41-23)28(35)36/h3-6,11-12,14H,2,7-10,15H2,1H3,(H2,30,34)(H,35,36)
• InChIKey: TUUPFAFFBDGHOP-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 174.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 140546118) is 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is CCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sc(C(=O)O)cc3C(N)=O)c2C#N)o1.

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

The InChIKey is TUUPFAFFBDGHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O7S/c1-2-38-24-14-31-26(40-24)18-11-21(16-3-5-17(6-4-16)33-7-9-37-10-8-33)32-27(20(18)13-29)39-15-23-19(25(30)34)12-22(41-23)28(35)36/h3-6,11-12,14H,2,7-10,15H2,1H3,(H2,30,34)(H,35,36).

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

4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 575.60 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 140546118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).