methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate

C25H18N4O4S — CID 68756203

IUPACmethyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cccnc2)nc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C25H18N4O4S/c1-33-25(30)21-14-23(28-24(15-21)29-34(31,32)22-5-3-13-27-17-22)20-10-8-18(9-11-20)6-7-19-4-2-12-26-16-19/h2-5,8-17H,1H3,(H,28,29)
InChIKeyVRUUXYNPRHVFHR-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate

methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate (PubChem CID 68756203) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
PubChem CID68756203
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC Namemethyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cccnc2)nc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C25H18N4O4S/c1-33-25(30)21-14-23(28-24(15-21)29-34(31,32)22-5-3-13-27-17-22)20-10-8-18(9-11-20)6-7-19-4-2-12-26-16-19/h2-5,8-17H,1H3,(H,28,29)
InChIKeyVRUUXYNPRHVFHR-UHFFFAOYSA-N
XLogP3.53
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
N-hydroxy-2-(2-methylpropanoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91500550
methyl 4-methyl-3-(pyridin-3-ylsulfonylamino)benzoate
CID 25038996
methyl 2-(2-methoxyethoxycarbonylamino)-6-(4-pyridin-3-ylphenyl)pyridine-4-carboxylate
CID 70853198
methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate
CID 68756404
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
2-acetamido-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91090222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate (CID 68756203) is methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate is COC(=O)c1cc(NS(=O)(=O)c2cccnc2)nc(-c2ccc(C#Cc3cccnc3)cc2)c1.
What is the InChIKey of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate?
The InChIKey is VRUUXYNPRHVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c1-33-25(30)21-14-23(28-24(15-21)29-34(31,32)22-5-3-13-27-17-22)20-10-8-18(9-11-20)6-7-19-4-2-12-26-16-19/h2-5,8-17H,1H3,(H,28,29).
What are the key properties of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate?
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate is sourced from PubChem (CID 68756203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).