2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

C20H19N3O4S — CID 10386097

IUPAC2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
InChIInChI=1S/C20H19N3O4S/c1-26-16-6-5-14(18(12-16)27-2)13-28(25)20-17(4-3-9-22-20)19(24)23-15-7-10-21-11-8-15/h3-12H,13H2,1-2H3,(H,21,23,24)
InChIKeyPXKLONWVHOFNCZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.05
Rot. Bonds7

About 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 10386097) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID10386097
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
InChIInChI=1S/C20H19N3O4S/c1-26-16-6-5-14(18(12-16)27-2)13-28(25)20-17(4-3-9-22-20)19(24)23-15-7-10-21-11-8-15/h3-12H,13H2,1-2H3,(H,21,23,24)
InChIKeyPXKLONWVHOFNCZ-UHFFFAOYSA-N
XLogP3.05
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (CID 10386097) is 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is COc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is PXKLONWVHOFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-26-16-6-5-14(18(12-16)27-2)13-28(25)20-17(4-3-9-22-20)19(24)23-15-7-10-21-11-8-15/h3-12H,13H2,1-2H3,(H,21,23,24).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 10386097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).