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

C26H21N5O7S — CID 57490785

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

3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid (PubChem CID 57490785) has the molecular formula C26H21N5O7S and a molecular weight of 547.55 g/mol. Its IUPAC name is 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
• PubChem CID: 57490785
• Molecular Formula: C26H21N5O7S
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.12
• IUPAC Name: 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
• SMILES: Cc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3cc([N+](=O)[O-])sc3C(=O)O)c2C#N)on1
• InChI: InChI=1S/C26H21N5O7S/c1-15-10-22(38-29-15)19-12-21(16-2-4-18(5-3-16)30-6-8-36-9-7-30)28-25(20(19)13-27)37-14-17-11-23(31(34)35)39-24(17)26(32)33/h2-5,10-12H,6-9,14H2,1H3,(H,32,33)
• InChIKey: VHJAMEHDOCZYQE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 164.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid (CID 57490785) is 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid is Cc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3cc([N+](=O)[O-])sc3C(=O)O)c2C#N)on1.

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

The InChIKey is VHJAMEHDOCZYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O7S/c1-15-10-22(38-29-15)19-12-21(16-2-4-18(5-3-16)30-6-8-36-9-7-30)28-25(20(19)13-27)37-14-17-11-23(31(34)35)39-24(17)26(32)33/h2-5,10-12H,6-9,14H2,1H3,(H,32,33).

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

3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid has a molecular weight of 547.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid is sourced from PubChem (CID 57490785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).