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

C23H18F2N2O4S — CID 87165105

IUPAC5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)cc1OC
InChIInChI=1S/C23H18F2N2O4S/c1-30-21-9-8-19(12-22(21)31-2)32(3,29)27-23(28)17-10-15(13-26-14-17)4-5-16-6-7-18(24)11-20(16)25/h6-14H,1-3H3
InChIKeyGZYIRSDPHMZZEB-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.07
Rot. Bonds4

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

5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165105) has the molecular formula C23H18F2N2O4S and a molecular weight of 456.47 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165105
Molecular FormulaC23H18F2N2O4S
Molecular Weight456.47 g/mol
Exact Mass456.10
IUPAC Name5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)cc1OC
InChIInChI=1S/C23H18F2N2O4S/c1-30-21-9-8-19(12-22(21)31-2)32(3,29)27-23(28)17-10-15(13-26-14-17)4-5-16-6-7-18(24)11-20(16)25/h6-14H,1-3H3
InChIKeyGZYIRSDPHMZZEB-UHFFFAOYSA-N
XLogP4.07
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.07
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 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165105) is 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)cc1OC.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is GZYIRSDPHMZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4S/c1-30-21-9-8-19(12-22(21)31-2)32(3,29)27-23(28)17-10-15(13-26-14-17)4-5-16-6-7-18(24)11-20(16)25/h6-14H,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).