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

C27H22IN3O5S — CID 57490717

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

methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate (PubChem CID 57490717) has the molecular formula C27H22IN3O5S and a molecular weight of 627.46 g/mol. Its IUPAC name is methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate
• PubChem CID: 57490717
• Molecular Formula: C27H22IN3O5S
• Molecular Weight: 627.46 g/mol
• Exact Mass: 627.03
• IUPAC Name: methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate
• SMILES: COC(=O)c1sc(I)cc1COc1nc(-c2ccc(N3CCOCC3)cc2)cc(-c2ccoc2)c1C#N
• InChI: InChI=1S/C27H22IN3O5S/c1-33-27(32)25-19(12-24(28)37-25)16-36-26-22(14-29)21(18-6-9-35-15-18)13-23(30-26)17-2-4-20(5-3-17)31-7-10-34-11-8-31/h2-6,9,12-13,15H,7-8,10-11,16H2,1H3
• InChIKey: PYLHQJNZJNZXRV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 97.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.46
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

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-iodothiophene-2-carboxylate?

The IUPAC name of methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate (CID 57490717) is methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-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-iodothiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate is COC(=O)c1sc(I)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-iodothiophene-2-carboxylate?

The InChIKey is PYLHQJNZJNZXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O5S/c1-33-27(32)25-19(12-24(28)37-25)16-36-26-22(14-29)21(18-6-9-35-15-18)13-23(30-26)17-2-4-20(5-3-17)31-7-10-34-11-8-31/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-iodothiophene-2-carboxylate?

methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate has a molecular weight of 627.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-iodothiophene-2-carboxylate is sourced from PubChem (CID 57490717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).