N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide

C21H20N4O2S — CID 87165059

IUPACN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cncn3C)c2)c1
InChIInChI=1S/C21H20N4O2S/c1-15-7-16(2)9-20(8-15)28(4,27)24-21(26)18-10-17(11-22-12-18)5-6-19-13-23-14-25(19)3/h7-14H,1-4H3
InChIKeyTUFPWYRMVNWCTE-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.13
Rot. Bonds2

About N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide

N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165059) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide
PubChem CID87165059
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cncn3C)c2)c1
InChIInChI=1S/C21H20N4O2S/c1-15-7-16(2)9-20(8-15)28(4,27)24-21(26)18-10-17(11-22-12-18)5-6-19-13-23-14-25(19)3/h7-14H,1-4H3
InChIKeyTUFPWYRMVNWCTE-UHFFFAOYSA-N
XLogP3.13
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide (CID 87165059) is N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide is Cc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cncn3C)c2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is TUFPWYRMVNWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-15-7-16(2)9-20(8-15)28(4,27)24-21(26)18-10-17(11-22-12-18)5-6-19-13-23-14-25(19)3/h7-14H,1-4H3.
What are the key properties of N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide?
N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-methylimidazol-4-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).