2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

C21H21N3O4S — CID 10549567

IUPAC2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1cc(C)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
InChIInChI=1S/C21H21N3O4S/c1-14-11-16(27-2)12-19(28-3)18(14)13-29(26)21-17(5-4-8-23-21)20(25)24-15-6-9-22-10-7-15/h4-12H,13H2,1-3H3,(H,22,24,25)
InChIKeyFGGNQTBBMWIGQM-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.36
Rot. Bonds7

About 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 10549567) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID10549567
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1cc(C)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
InChIInChI=1S/C21H21N3O4S/c1-14-11-16(27-2)12-19(28-3)18(14)13-29(26)21-17(5-4-8-23-21)20(25)24-15-6-9-22-10-7-15/h4-12H,13H2,1-3H3,(H,22,24,25)
InChIKeyFGGNQTBBMWIGQM-UHFFFAOYSA-N
XLogP3.36
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (CID 10549567) is 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is COc1cc(C)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is FGGNQTBBMWIGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-11-16(27-2)12-19(28-3)18(14)13-29(26)21-17(5-4-8-23-21)20(25)24-15-6-9-22-10-7-15/h4-12H,13H2,1-3H3,(H,22,24,25).
What are the key properties of 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxy-6-methylphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 10549567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).