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

C23H18F2N2O2S — CID 87165290

IUPAC5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)cc1C
InChIInChI=1S/C23H18F2N2O2S/c1-15-4-9-21(10-16(15)2)30(3,29)27-23(28)19-11-17(13-26-14-19)5-6-18-7-8-20(24)12-22(18)25/h4,7-14H,1-3H3
InChIKeyKBQZIXZFQNCLBP-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.67
Rot. Bonds2

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

5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165290) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165290
Molecular FormulaC23H18F2N2O2S
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC Name5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)cc1C
InChIInChI=1S/C23H18F2N2O2S/c1-15-4-9-21(10-16(15)2)30(3,29)27-23(28)19-11-17(13-26-14-19)5-6-18-7-8-20(24)12-22(18)25/h4,7-14H,1-3H3
InChIKeyKBQZIXZFQNCLBP-UHFFFAOYSA-N
XLogP4.67
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165290) is 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)cc1C.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is KBQZIXZFQNCLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c1-15-4-9-21(10-16(15)2)30(3,29)27-23(28)19-11-17(13-26-14-19)5-6-18-7-8-20(24)12-22(18)25/h4,7-14H,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).