methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate

C28H24N4O6S — CID 57490817

IUPACmethyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccon3)c2C#N)s1
InChIInChI=1S/C28H24N4O6S/c1-17(33)20-14-25(28(34)35-2)39-26(20)16-37-27-22(15-29)21(23-7-10-38-31-23)13-24(30-27)18-3-5-19(6-4-18)32-8-11-36-12-9-32/h3-7,10,13-14H,8-9,11-12,16H2,1-2H3
InChIKeyRWZYNWVJOXQLHA-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.74
Rot. Bonds8

About methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate

methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 57490817) has the molecular formula C28H24N4O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
PubChem CID57490817
Molecular FormulaC28H24N4O6S
Molecular Weight544.59 g/mol
Exact Mass544.14
IUPAC Namemethyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccon3)c2C#N)s1
InChIInChI=1S/C28H24N4O6S/c1-17(33)20-14-25(28(34)35-2)39-26(20)16-37-27-22(15-29)21(23-7-10-38-31-23)13-24(30-27)18-3-5-19(6-4-18)32-8-11-36-12-9-32/h3-7,10,13-14H,8-9,11-12,16H2,1-2H3
InChIKeyRWZYNWVJOXQLHA-UHFFFAOYSA-N
XLogP4.74
TPSA127.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 57490806
3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid
CID 57490814
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
methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate
CID 57490717
3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
CID 59143957
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
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
methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate
CID 57490705
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-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
CID 57490802
sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
CID 169428580

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of 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) is methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is COC(=O)c1cc(C(C)=O)c(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccon3)c2C#N)s1.
What is the InChIKey of methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is RWZYNWVJOXQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S/c1-17(33)20-14-25(28(34)35-2)39-26(20)16-37-27-22(15-29)21(23-7-10-38-31-23)13-24(30-27)18-3-5-19(6-4-18)32-8-11-36-12-9-32/h3-7,10,13-14H,8-9,11-12,16H2,1-2H3.
What are the key properties of methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 57490817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).