2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine

C18H15IN2O3S — CID 72711195

IUPAC2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2I)cn1
InChIInChI=1S/C18H15IN2O3S/c1-24-17-8-5-13(10-20-17)16-9-14(11-21-18(16)19)12-3-6-15(7-4-12)25(2,22)23/h3-11H,1-2H3
InChIKeyINVRCKMEDWINLT-UHFFFAOYSA-N
MW466.30 g/mol
LogP3.83
Rot. Bonds4

About 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine

2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine (PubChem CID 72711195) has the molecular formula C18H15IN2O3S and a molecular weight of 466.30 g/mol. Its IUPAC name is 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine.

Molecular Properties

Compound Name2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine
PubChem CID72711195
Molecular FormulaC18H15IN2O3S
Molecular Weight466.30 g/mol
Exact Mass465.98
IUPAC Name2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2I)cn1
InChIInChI=1S/C18H15IN2O3S/c1-24-17-8-5-13(10-20-17)16-9-14(11-21-18(16)19)12-3-6-15(7-4-12)25(2,22)23/h3-11H,1-2H3
InChIKeyINVRCKMEDWINLT-UHFFFAOYSA-N
XLogP3.83
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine?
The IUPAC name of 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine (CID 72711195) is 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine.
What is the SMILES notation for 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine?
The canonical SMILES for 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine is COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2I)cn1.
What is the InChIKey of 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine?
The InChIKey is INVRCKMEDWINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3S/c1-24-17-8-5-13(10-20-17)16-9-14(11-21-18(16)19)12-3-6-15(7-4-12)25(2,22)23/h3-11H,1-2H3.
What are the key properties of 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine?
2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine has a molecular weight of 466.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(6-methoxy-3-pyridinyl)-5-(4-methylsulfonylphenyl)pyridine is sourced from PubChem (CID 72711195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).