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

C28H23N5O6S — CID 57490793

IUPAC4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESCCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sc(C(=O)O)cc3C#N)c2C#N)o1
InChIInChI=1S/C28H23N5O6S/c1-2-37-25-15-31-26(39-25)20-12-22(17-3-5-19(6-4-17)33-7-9-36-10-8-33)32-27(21(20)14-30)38-16-24-18(13-29)11-23(40-24)28(34)35/h3-6,11-12,15H,2,7-10,16H2,1H3,(H,34,35)
InChIKeyUENOGUZISBVRHY-UHFFFAOYSA-N
MW557.59 g/mol
LogP4.72
Rot. Bonds9

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

4-cyano-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 57490793) has the molecular formula C28H23N5O6S and a molecular weight of 557.59 g/mol. Its IUPAC name is 4-cyano-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 Name4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
PubChem CID57490793
Molecular FormulaC28H23N5O6S
Molecular Weight557.59 g/mol
Exact Mass557.14
IUPAC Name4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESCCOc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sc(C(=O)O)cc3C#N)c2C#N)o1
InChIInChI=1S/C28H23N5O6S/c1-2-37-25-15-31-26(39-25)20-12-22(17-3-5-19(6-4-17)33-7-9-36-10-8-33)32-27(21(20)14-30)38-16-24-18(13-29)11-23(40-24)28(34)35/h3-6,11-12,15H,2,7-10,16H2,1H3,(H,34,35)
InChIKeyUENOGUZISBVRHY-UHFFFAOYSA-N
XLogP4.72
TPSA154.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-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-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 57490793) is 4-cyano-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-cyano-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-cyano-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)c2C#N)o1.
What is the InChIKey of 4-cyano-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 UENOGUZISBVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6S/c1-2-37-25-15-31-26(39-25)20-12-22(17-3-5-19(6-4-17)33-7-9-36-10-8-33)32-27(21(20)14-30)38-16-24-18(13-29)11-23(40-24)28(34)35/h3-6,11-12,15H,2,7-10,16H2,1H3,(H,34,35).
What are the key properties of 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
4-cyano-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 557.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-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 57490793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).