dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate

C29H25N3O7S — CID 57490806

IUPACdimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccoc3)c2C#N)s1
InChIInChI=1S/C29H25N3O7S/c1-35-28(33)22-14-25(29(34)36-2)40-26(22)17-39-27-23(15-30)21(19-7-10-38-16-19)13-24(31-27)18-3-5-20(6-4-18)32-8-11-37-12-9-32/h3-7,10,13-14,16H,8-9,11-12,17H2,1-2H3
InChIKeyNHRMGOBFNOHIHK-UHFFFAOYSA-N
MW559.60 g/mol
LogP4.93
Rot. Bonds8

About dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 57490806) has the molecular formula C29H25N3O7S and a molecular weight of 559.60 g/mol. Its IUPAC name is dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID57490806
Molecular FormulaC29H25N3O7S
Molecular Weight559.60 g/mol
Exact Mass559.14
IUPAC Namedimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccoc3)c2C#N)s1
InChIInChI=1S/C29H25N3O7S/c1-35-28(33)22-14-25(29(34)36-2)40-26(22)17-39-27-23(15-30)21(19-7-10-38-16-19)13-24(31-27)18-3-5-20(6-4-18)32-8-11-37-12-9-32/h3-7,10,13-14,16H,8-9,11-12,17H2,1-2H3
InChIKeyNHRMGOBFNOHIHK-UHFFFAOYSA-N
XLogP4.93
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate
CID 57490717
methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
CID 57490817
methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate
CID 57490705
methyl 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
CID 57490800
sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
CID 169428580
ethyl 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-1,3-oxazole-5-carboxylate
CID 57490691
4-amino-3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
CID 140546133
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
5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid
CID 140546111
methyl 5-[[3-cyano-4-(4-methyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]furan-2-carboxylate
CID 59144065
2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
CID 140546128
2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
CID 57490802

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 57490806) is dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)c(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccoc3)c2C#N)s1.
What is the InChIKey of dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is NHRMGOBFNOHIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O7S/c1-35-28(33)22-14-25(29(34)36-2)40-26(22)17-39-27-23(15-30)21(19-7-10-38-16-19)13-24(31-27)18-3-5-20(6-4-18)32-8-11-37-12-9-32/h3-7,10,13-14,16H,8-9,11-12,17H2,1-2H3.
What are the key properties of dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 559.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 57490806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).