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

C27H24N4O6S — CID 57490695

IUPAC5-[[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(OCc3ccc(C(=O)O)s3)c2C#N)o1
InChIInChI=1S/C27H24N4O6S/c1-2-35-24-15-29-25(37-24)20-13-22(17-3-5-18(6-4-17)31-9-11-34-12-10-31)30-26(21(20)14-28)36-16-19-7-8-23(38-19)27(32)33/h3-8,13,15H,2,9-12,16H2,1H3,(H,32,33)
InChIKeyWKVXGROHZPPCBB-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.85
Rot. Bonds9

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

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 57490695) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 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]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
PubChem CID57490695
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC Name5-[[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(OCc3ccc(C(=O)O)s3)c2C#N)o1
InChIInChI=1S/C27H24N4O6S/c1-2-35-24-15-29-25(37-24)20-13-22(17-3-5-18(6-4-17)31-9-11-34-12-10-31)30-26(21(20)14-28)36-16-19-7-8-23(38-19)27(32)33/h3-8,13,15H,2,9-12,16H2,1H3,(H,32,33)
InChIKeyWKVXGROHZPPCBB-UHFFFAOYSA-N
XLogP4.85
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]thiophene-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]thiophene-2-carboxylic acid (CID 57490695) is 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 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 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(OCc3ccc(C(=O)O)s3)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]thiophene-2-carboxylic acid?
The InChIKey is WKVXGROHZPPCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S/c1-2-35-24-15-29-25(37-24)20-13-22(17-3-5-18(6-4-17)31-9-11-34-12-10-31)30-26(21(20)14-28)36-16-19-7-8-23(38-19)27(32)33/h3-8,13,15H,2,9-12,16H2,1H3,(H,32,33).
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]thiophene-2-carboxylic acid?
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 532.58 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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]thiophene-2-carboxylic acid is sourced from PubChem (CID 57490695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).