1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine

C23H25N3O5S — CID 90270974

IUPAC1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
SMILESCNC(=O)c1c(OCc2ccccc2)c(=O)cc(CN(c2ccccc2C)S(=O)O)n1C
InChIInChI=1S/C23H25N3O5S/c1-16-9-7-8-12-19(16)26(32(29)30)14-18-13-20(27)22(21(25(18)3)23(28)24-2)31-15-17-10-5-4-6-11-17/h4-13H,14-15H2,1-3H3,(H,24,28)(H,29,30)
InChIKeySPDVSHIMZYFXRY-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.78
Rot. Bonds8

About 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine

1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine (PubChem CID 90270974) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine.

Molecular Properties

Compound Name1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
PubChem CID90270974
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
SMILESCNC(=O)c1c(OCc2ccccc2)c(=O)cc(CN(c2ccccc2C)S(=O)O)n1C
InChIInChI=1S/C23H25N3O5S/c1-16-9-7-8-12-19(16)26(32(29)30)14-18-13-20(27)22(21(25(18)3)23(28)24-2)31-15-17-10-5-4-6-11-17/h4-13H,14-15H2,1-3H3,(H,24,28)(H,29,30)
InChIKeySPDVSHIMZYFXRY-UHFFFAOYSA-N
XLogP2.78
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
The IUPAC name of 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine (CID 90270974) is 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine.
What is the SMILES notation for 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
The canonical SMILES for 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine is CNC(=O)c1c(OCc2ccccc2)c(=O)cc(CN(c2ccccc2C)S(=O)O)n1C.
What is the InChIKey of 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
The InChIKey is SPDVSHIMZYFXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16-9-7-8-12-19(16)26(32(29)30)14-18-13-20(27)22(21(25(18)3)23(28)24-2)31-15-17-10-5-4-6-11-17/h4-13H,14-15H2,1-3H3,(H,24,28)(H,29,30).
What are the key properties of 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine has a molecular weight of 455.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine is sourced from PubChem (CID 90270974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).