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

C22H16F2N2O3S — CID 87165112

IUPAC5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)c1
InChIInChI=1S/C22H16F2N2O3S/c1-29-19-4-3-5-20(12-19)30(2,28)26-22(27)17-10-15(13-25-14-17)6-7-16-8-9-18(23)11-21(16)24/h3-5,8-14H,1-2H3
InChIKeyUIZAUOXQQSHNOT-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.07
Rot. Bonds3

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

5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165112) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165112
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)c1
InChIInChI=1S/C22H16F2N2O3S/c1-29-19-4-3-5-20(12-19)30(2,28)26-22(27)17-10-15(13-25-14-17)6-7-16-8-9-18(23)11-21(16)24/h3-5,8-14H,1-2H3
InChIKeyUIZAUOXQQSHNOT-UHFFFAOYSA-N
XLogP4.07
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165112) is 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(F)cc3F)c2)c1.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is UIZAUOXQQSHNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c1-29-19-4-3-5-20(12-19)30(2,28)26-22(27)17-10-15(13-25-14-17)6-7-16-8-9-18(23)11-21(16)24/h3-5,8-14H,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).