methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate

C27H22N4O7S — CID 57490705

IUPACmethyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1sc([N+](=O)[O-])cc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N
InChIInChI=1S/C27H22N4O7S/c1-35-27(32)25-19(12-24(39-25)31(33)34)16-38-26-22(14-28)21(18-6-9-37-15-18)13-23(29-26)17-2-4-20(5-3-17)30-7-10-36-11-8-30/h2-6,9,12-13,15H,7-8,10-11,16H2,1H3
InChIKeyBVNLCHUQYBLMKP-UHFFFAOYSA-N
MW546.56 g/mol
LogP5.05
Rot. Bonds8

About methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate

methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate (PubChem CID 57490705) has the molecular formula C27H22N4O7S and a molecular weight of 546.56 g/mol. Its IUPAC name is methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate
PubChem CID57490705
Molecular FormulaC27H22N4O7S
Molecular Weight546.56 g/mol
Exact Mass546.12
IUPAC Namemethyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1sc([N+](=O)[O-])cc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N
InChIInChI=1S/C27H22N4O7S/c1-35-27(32)25-19(12-24(39-25)31(33)34)16-38-26-22(14-28)21(18-6-9-37-15-18)13-23(29-26)17-2-4-20(5-3-17)30-7-10-36-11-8-30/h2-6,9,12-13,15H,7-8,10-11,16H2,1H3
InChIKeyBVNLCHUQYBLMKP-UHFFFAOYSA-N
XLogP5.05
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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
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-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
CID 57490785
4-amino-3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
CID 140546133
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
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-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
CID 57490817
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 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-ethoxy-6-(4-fluorophenyl)-4-(4-morpholin-4-ylphenyl)pyridine-3-carbonitrile
CID 102246453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate (CID 57490705) is methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate is COC(=O)c1sc([N+](=O)[O-])cc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N.
What is the InChIKey of methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate?
The InChIKey is BVNLCHUQYBLMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O7S/c1-35-27(32)25-19(12-24(39-25)31(33)34)16-38-26-22(14-28)21(18-6-9-37-15-18)13-23(29-26)17-2-4-20(5-3-17)30-7-10-36-11-8-30/h2-6,9,12-13,15H,7-8,10-11,16H2,1H3.
What are the key properties of methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate?
methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate has a molecular weight of 546.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 57490705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).