4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid

C27H20N4O5S — CID 57490687

IUPAC4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)sc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N
InChIInChI=1S/C27H20N4O5S/c28-13-19-11-24(27(32)33)37-25(19)16-36-26-22(14-29)21(18-5-8-35-15-18)12-23(30-26)17-1-3-20(4-2-17)31-6-9-34-10-7-31/h1-5,8,11-12,15H,6-7,9-10,16H2,(H,32,33)
InChIKeyFDKHGFQSZCCQNJ-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.93
Rot. Bonds7

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

4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 57490687) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
PubChem CID57490687
Molecular FormulaC27H20N4O5S
Molecular Weight512.55 g/mol
Exact Mass512.12
IUPAC Name4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)sc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N
InChIInChI=1S/C27H20N4O5S/c28-13-19-11-24(27(32)33)37-25(19)16-36-26-22(14-29)21(18-5-8-35-15-18)12-23(30-26)17-1-3-20(4-2-17)31-6-9-34-10-7-31/h1-5,8,11-12,15H,6-7,9-10,16H2,(H,32,33)
InChIKeyFDKHGFQSZCCQNJ-UHFFFAOYSA-N
XLogP4.93
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 57490687) is 4-cyano-5-[[3-cyano-4-(furan-3-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-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is N#Cc1cc(C(=O)O)sc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N.
What is the InChIKey of 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The InChIKey is FDKHGFQSZCCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5S/c28-13-19-11-24(27(32)33)37-25(19)16-36-26-22(14-29)21(18-5-8-35-15-18)12-23(30-26)17-1-3-20(4-2-17)31-6-9-34-10-7-31/h1-5,8,11-12,15H,6-7,9-10,16H2,(H,32,33).
What are the key properties of 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 512.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57490687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).