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

C22H23N3O4S — CID 10526412

IUPAC2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1
InChIInChI=1S/C22H23N3O4S/c1-3-28-18-8-7-16(20(14-18)29-4-2)15-30(27)22-19(6-5-11-24-22)21(26)25-17-9-12-23-13-10-17/h5-14H,3-4,15H2,1-2H3,(H,23,25,26)
InChIKeyLCDCDWRGZJZPGF-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.83
Rot. Bonds9

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

2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 10526412) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID10526412
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1
InChIInChI=1S/C22H23N3O4S/c1-3-28-18-8-7-16(20(14-18)29-4-2)15-30(27)22-19(6-5-11-24-22)21(26)25-17-9-12-23-13-10-17/h5-14H,3-4,15H2,1-2H3,(H,23,25,26)
InChIKeyLCDCDWRGZJZPGF-UHFFFAOYSA-N
XLogP3.83
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (CID 10526412) is 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is CCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1.
What is the InChIKey of 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is LCDCDWRGZJZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-28-18-8-7-16(20(14-18)29-4-2)15-30(27)22-19(6-5-11-24-22)21(26)25-17-9-12-23-13-10-17/h5-14H,3-4,15H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diethoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 10526412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).